4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide

C47H51F7N4O4S — CID 87501137

IUPAC4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1.COc1cc(F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1
InChIInChI=1S/C24H24F6N2O2.C23H27FN2O2S/c1-34-18-14-16(23(25,26)27)13-17(24(28,29)30)19(18)21(33)31-20(15-7-3-2-4-8-15)22(9-10-22)32-11-5-6-12-32;1-28-18-14-17(24)15-19(29-2)20(18)22(27)25-21(16-8-4-3-5-9-16)23(10-11-23)26-12-6-7-13-26/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H,31,33);3-5,8-9,14-15,21H,6-7,10-13H2,1-2H3,(H,25,27)
InChIKeyHFEYCPLQEPAJFR-UHFFFAOYSA-N
MW901.00 g/mol
LogP10.49
Rot. Bonds13

About 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide

4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 87501137) has the molecular formula C47H51F7N4O4S and a molecular weight of 901.00 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID87501137
Molecular FormulaC47H51F7N4O4S
Molecular Weight901.00 g/mol
Exact Mass900.35
IUPAC Name4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1.COc1cc(F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1
InChIInChI=1S/C24H24F6N2O2.C23H27FN2O2S/c1-34-18-14-16(23(25,26)27)13-17(24(28,29)30)19(18)21(33)31-20(15-7-3-2-4-8-15)22(9-10-22)32-11-5-6-12-32;1-28-18-14-17(24)15-19(29-2)20(18)22(27)25-21(16-8-4-3-5-9-16)23(10-11-23)26-12-6-7-13-26/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H,31,33);3-5,8-9,14-15,21H,6-7,10-13H2,1-2H3,(H,25,27)
InChIKeyHFEYCPLQEPAJFR-UHFFFAOYSA-N
XLogP10.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide (CID 87501137) is 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1.COc1cc(F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCCC2)CC1.
What is the InChIKey of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is HFEYCPLQEPAJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O2.C23H27FN2O2S/c1-34-18-14-16(23(25,26)27)13-17(24(28,29)30)19(18)21(33)31-20(15-7-3-2-4-8-15)22(9-10-22)32-11-5-6-12-32;1-28-18-14-17(24)15-19(29-2)20(18)22(27)25-21(16-8-4-3-5-9-16)23(10-11-23)26-12-6-7-13-26/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H,31,33);3-5,8-9,14-15,21H,6-7,10-13H2,1-2H3,(H,25,27).
What are the key properties of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide?
4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 901.00 g/mol, XLogP of 10.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]benzamide;2-methoxy-N-[phenyl-(1-pyrrolidin-1-ylcyclopropyl)methyl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87501137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).