N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide

C27H33Cl2FN2O — CID 10228272

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)C1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H33Cl2FN2O/c1-18(2)27(26(33)31-17-19-3-8-24(28)25(29)15-19)12-9-23(16-27)32-13-10-21(11-14-32)20-4-6-22(30)7-5-20/h3-8,15,18,21,23H,9-14,16-17H2,1-2H3,(H,31,33)
InChIKeyJDNXMTIXJWBXHZ-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.82
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 10228272) has the molecular formula C27H33Cl2FN2O and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID10228272
Molecular FormulaC27H33Cl2FN2O
Molecular Weight491.48 g/mol
Exact Mass490.20
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)C1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C27H33Cl2FN2O/c1-18(2)27(26(33)31-17-19-3-8-24(28)25(29)15-19)12-9-23(16-27)32-13-10-21(11-14-32)20-4-6-22(30)7-5-20/h3-8,15,18,21,23H,9-14,16-17H2,1-2H3,(H,31,33)
InChIKeyJDNXMTIXJWBXHZ-UHFFFAOYSA-N
XLogP6.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 10228272) is N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)C1(C(=O)NCc2ccc(Cl)c(Cl)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is JDNXMTIXJWBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O/c1-18(2)27(26(33)31-17-19-3-8-24(28)25(29)15-19)12-9-23(16-27)32-13-10-21(11-14-32)20-4-6-22(30)7-5-20/h3-8,15,18,21,23H,9-14,16-17H2,1-2H3,(H,31,33).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 10228272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).