1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide

C29H29FN4O3S — CID 140575094

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 140575094) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide
• PubChem CID: 140575094
• Molecular Formula: C29H29FN4O3S
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide
• SMILES: C[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2ccc3nc(-c4ccncc4)ccc3c2)CC1
• InChI: InChI=1S/C29H29FN4O3S/c1-19(20-2-5-23(30)6-3-20)29(28(31)35)14-10-24(11-15-29)34-38(36,37)25-7-9-27-22(18-25)4-8-26(33-27)21-12-16-32-17-13-21/h2-9,12-13,16-19,24,34H,10-11,14-15H2,1H3,(H2,31,35)/t19-,24?,29?/m1/s1
• InChIKey: XFAHLWWMOKGETM-HMUJZVHBSA-N
• XLogP: 4.93
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide (CID 140575094) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide is C[C@H](c1ccc(F)cc1)C1(C(N)=O)CCC(NS(=O)(=O)c2ccc3nc(-c4ccncc4)ccc3c2)CC1.

What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide?

The InChIKey is XFAHLWWMOKGETM-HMUJZVHBSA-N. The full InChI is InChI=1S/C29H29FN4O3S/c1-19(20-2-5-23(30)6-3-20)29(28(31)35)14-10-24(11-15-29)34-38(36,37)25-7-9-27-22(18-25)4-8-26(33-27)21-12-16-32-17-13-21/h2-9,12-13,16-19,24,34H,10-11,14-15H2,1H3,(H2,31,35)/t19-,24?,29?/m1/s1.

What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide?

1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyridin-4-ylquinolin-6-yl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140575094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).