4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine

C106H122Cl4N12O8 — CID 159673274

IUPAC4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine
SMILESC.CN(Cc1cnccn1)C(=O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CN(Cc1cnccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CNCc1cnccn1.C[C@H](c1cccc(Cl)c1)[C@H]1CCC(Cc2ccc(C(=O)N(C)Cc3cnccn3)cc2)C1.O=C(O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.[H][2H]
InChIInChI=1S/C27H30ClN3O.2C26H28ClN3O2.C20H21ClO3.C6H9N3.CH4.H2/c1-19(23-4-3-5-25(28)16-23)24-11-8-21(15-24)14-20-6-9-22(10-7-20)27(32)31(2)18-26-17-29-12-13-30-26;2*1-30(17-24-16-28-11-12-29-24)26(32)20-8-5-18(6-9-20)13-19-7-10-22(14-19)25(31)21-3-2-4-23(27)15-21;21-18-3-1-2-16(12-18)19(22)17-9-6-14(11-17)10-13-4-7-15(8-5-13)20(23)24;1-7-4-6-5-8-2-3-9-6;;/h3-7,9-10,12-13,16-17,19,21,24H,8,11,14-15,18H2,1-2H3;2*2-6,8-9,11-12,15-16,19,22,25,31H,7,10,13-14,17H2,1H3;1-5,7-8,12,14,17,19,22H,6,9-11H2,(H,23,24);2-3,5,7H,4H2,1H3;1H4;1H/t19-,21?,24+;19?,22-,25+;19-,22-,25+;14?,17-,19+;;;/m1000.../s1/i;;;;;;1+1
InChIKeyMUGPDBYWWCASRS-OKAUESHNSA-N
MW1835.04 g/mol
LogP22.16
Rot. Bonds28

About 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine

4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine (PubChem CID 159673274) has the molecular formula C106H122Cl4N12O8 and a molecular weight of 1835.04 g/mol. Its IUPAC name is 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine.

Molecular Properties

Compound Name4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine
PubChem CID159673274
Molecular FormulaC106H122Cl4N12O8
Molecular Weight1835.04 g/mol
Exact Mass1831.83
IUPAC Name4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine
SMILESC.CN(Cc1cnccn1)C(=O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CN(Cc1cnccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CNCc1cnccn1.C[C@H](c1cccc(Cl)c1)[C@H]1CCC(Cc2ccc(C(=O)N(C)Cc3cnccn3)cc2)C1.O=C(O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.[H][2H]
InChIInChI=1S/C27H30ClN3O.2C26H28ClN3O2.C20H21ClO3.C6H9N3.CH4.H2/c1-19(23-4-3-5-25(28)16-23)24-11-8-21(15-24)14-20-6-9-22(10-7-20)27(32)31(2)18-26-17-29-12-13-30-26;2*1-30(17-24-16-28-11-12-29-24)26(32)20-8-5-18(6-9-20)13-19-7-10-22(14-19)25(31)21-3-2-4-23(27)15-21;21-18-3-1-2-16(12-18)19(22)17-9-6-14(11-17)10-13-4-7-15(8-5-13)20(23)24;1-7-4-6-5-8-2-3-9-6;;/h3-7,9-10,12-13,16-17,19,21,24H,8,11,14-15,18H2,1-2H3;2*2-6,8-9,11-12,15-16,19,22,25,31H,7,10,13-14,17H2,1H3;1-5,7-8,12,14,17,19,22H,6,9-11H2,(H,23,24);2-3,5,7H,4H2,1H3;1H4;1H/t19-,21?,24+;19?,22-,25+;19-,22-,25+;14?,17-,19+;;;/m1000.../s1/i;;;;;;1+1
InChIKeyMUGPDBYWWCASRS-OKAUESHNSA-N
XLogP22.16
TPSA274.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.04
LogP ≤ 522.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine?
The IUPAC name of 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine (CID 159673274) is 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine.
What is the SMILES notation for 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine?
The canonical SMILES for 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine is C.CN(Cc1cnccn1)C(=O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CN(Cc1cnccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.CNCc1cnccn1.C[C@H](c1cccc(Cl)c1)[C@H]1CCC(Cc2ccc(C(=O)N(C)Cc3cnccn3)cc2)C1.O=C(O)c1ccc(CC2CC[C@H]([C@H](O)c3cccc(Cl)c3)C2)cc1.[H][2H].
What is the InChIKey of 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine?
The InChIKey is MUGPDBYWWCASRS-OKAUESHNSA-N. The full InChI is InChI=1S/C27H30ClN3O.2C26H28ClN3O2.C20H21ClO3.C6H9N3.CH4.H2/c1-19(23-4-3-5-25(28)16-23)24-11-8-21(15-24)14-20-6-9-22(10-7-20)27(32)31(2)18-26-17-29-12-13-30-26;2*1-30(17-24-16-28-11-12-29-24)26(32)20-8-5-18(6-9-20)13-19-7-10-22(14-19)25(31)21-3-2-4-23(27)15-21;21-18-3-1-2-16(12-18)19(22)17-9-6-14(11-17)10-13-4-7-15(8-5-13)20(23)24;1-7-4-6-5-8-2-3-9-6;;/h3-7,9-10,12-13,16-17,19,21,24H,8,11,14-15,18H2,1-2H3;2*2-6,8-9,11-12,15-16,19,22,25,31H,7,10,13-14,17H2,1H3;1-5,7-8,12,14,17,19,22H,6,9-11H2,(H,23,24);2-3,5,7H,4H2,1H3;1H4;1H/t19-,21?,24+;19?,22-,25+;19-,22-,25+;14?,17-,19+;;;/m1000.../s1/i;;;;;;1+1.
What are the key properties of 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine?
4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine has a molecular weight of 1835.04 g/mol, XLogP of 22.16, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(1S)-1-(3-chlorophenyl)ethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;4-[[(3S)-3-[(S)-(3-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide;deuterium monohydride;methane;N-methyl-1-pyrazin-2-ylmethanamine is sourced from PubChem (CID 159673274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).