(3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide

C30H36F2N2O3 — CID 66626198

About (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 66626198) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 66626198
• Molecular Formula: C30H36F2N2O3
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: O=C(c1ccc(F)cc1F)C1CCN(CCC2CCC(NC(=O)[C@@H]3COc4ccccc4C3)CC2)CC1
• InChI: InChI=1S/C30H36F2N2O3/c31-24-7-10-26(27(32)18-24)29(35)21-12-15-34(16-13-21)14-11-20-5-8-25(9-6-20)33-30(36)23-17-22-3-1-2-4-28(22)37-19-23/h1-4,7,10,18,20-21,23,25H,5-6,8-9,11-17,19H2,(H,33,36)/t20?,23-,25?/m0/s1
• InChIKey: BXVASHFDMQSEDK-KOXWRSSLSA-N
• XLogP: 5.18
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The IUPAC name of (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 66626198) is (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(c1ccc(F)cc1F)C1CCN(CCC2CCC(NC(=O)[C@@H]3COc4ccccc4C3)CC2)CC1.

What is the InChIKey of (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide?

The InChIKey is BXVASHFDMQSEDK-KOXWRSSLSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c31-24-7-10-26(27(32)18-24)29(35)21-12-15-34(16-13-21)14-11-20-5-8-25(9-6-20)33-30(36)23-17-22-3-1-2-4-28(22)37-19-23/h1-4,7,10,18,20-21,23,25H,5-6,8-9,11-17,19H2,(H,33,36)/t20?,23-,25?/m0/s1.

What are the key properties of (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide?

(3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 66626198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).