N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide

C27H29Cl2N2O+ — CID 59789549

IUPACN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(c2ccc[nH+]c2)CCCC1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O/c1-19(31-26(32)27(14-2-3-15-27)22-5-4-16-30-18-22)25(21-8-12-24(29)13-9-21)17-20-6-10-23(28)11-7-20/h4-13,16,18-19,25H,2-3,14-15,17H2,1H3,(H,31,32)/p+1/t19-,25+/m1/s1
InChIKeyKGAMZGVYLPCGDM-CLOONOSVSA-O
MW468.45 g/mol
LogP6.15
Rot. Bonds7

About N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide (PubChem CID 59789549) has the molecular formula C27H29Cl2N2O+ and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide
PubChem CID59789549
Molecular FormulaC27H29Cl2N2O+
Molecular Weight468.45 g/mol
Exact Mass467.17
IUPAC NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(c2ccc[nH+]c2)CCCC1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O/c1-19(31-26(32)27(14-2-3-15-27)22-5-4-16-30-18-22)25(21-8-12-24(29)13-9-21)17-20-6-10-23(28)11-7-20/h4-13,16,18-19,25H,2-3,14-15,17H2,1H3,(H,31,32)/p+1/t19-,25+/m1/s1
InChIKeyKGAMZGVYLPCGDM-CLOONOSVSA-O
XLogP6.15
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide?
The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide (CID 59789549) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide is C[C@@H](NC(=O)C1(c2ccc[nH+]c2)CCCC1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide?
The InChIKey is KGAMZGVYLPCGDM-CLOONOSVSA-O. The full InChI is InChI=1S/C27H28Cl2N2O/c1-19(31-26(32)27(14-2-3-15-27)22-5-4-16-30-18-22)25(21-8-12-24(29)13-9-21)17-20-6-10-23(28)11-7-20/h4-13,16,18-19,25H,2-3,14-15,17H2,1H3,(H,31,32)/p+1/t19-,25+/m1/s1.
What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide?
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 59789549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).