N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide

C35H39ClF3N5O3 — CID 58812577

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide (PubChem CID 58812577) has the molecular formula C35H39ClF3N5O3 and a molecular weight of 670.18 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide
• PubChem CID: 58812577
• Molecular Formula: C35H39ClF3N5O3
• Molecular Weight: 670.18 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide
• SMILES: O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(C(F)(F)F)ccc2o1
• InChI: InChI=1S/C35H39ClF3N5O3/c36-27-9-6-24(7-10-27)18-28(42-33(46)32-20-30(45)29-19-26(35(37,38)39)8-11-31(29)47-32)12-15-43-16-13-34(14-17-43,21-44-23-40-22-41-44)25-4-2-1-3-5-25/h6-11,19-20,22-23,25,28H,1-5,12-18,21H2,(H,42,46)/t28-/m1/s1
• InChIKey: LGNXTNCUDSMOBE-MUUNZHRXSA-N
• XLogP: 7.15
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.18
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide (CID 58812577) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide is O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(C(F)(F)F)ccc2o1.

What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide?

The InChIKey is LGNXTNCUDSMOBE-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H39ClF3N5O3/c36-27-9-6-24(7-10-27)18-28(42-33(46)32-20-30(45)29-19-26(35(37,38)39)8-11-31(29)47-32)12-15-43-16-13-34(14-17-43,21-44-23-40-22-41-44)25-4-2-1-3-5-25/h6-11,19-20,22-23,25,28H,1-5,12-18,21H2,(H,42,46)/t28-/m1/s1.

What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide?

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide has a molecular weight of 670.18 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethyl)chromene-2-carboxamide is sourced from PubChem (CID 58812577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).