N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide

C32H25ClF6N2O4 — CID 22869983

IUPACN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)N[C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccc(Cl)cc4)C3)oc2c1
InChIInChI=1S/C32H25ClF6N2O4/c1-17-2-7-25-26(42)16-28(45-27(25)10-17)29(43)40-23-8-9-41(24(15-23)11-18-3-5-22(33)6-4-18)30(44)19-12-20(31(34,35)36)14-21(13-19)32(37,38)39/h2-7,10,12-14,16,23-24H,8-9,11,15H2,1H3,(H,40,43)/t23-,24+/m0/s1
InChIKeyYIQIDPWANSWAJI-BJKOFHAPSA-N
MW651.00 g/mol
LogP7.44
Rot. Bonds5

About N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 22869983) has the molecular formula C32H25ClF6N2O4 and a molecular weight of 651.00 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
PubChem CID22869983
Molecular FormulaC32H25ClF6N2O4
Molecular Weight651.00 g/mol
Exact Mass650.14
IUPAC NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)N[C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccc(Cl)cc4)C3)oc2c1
InChIInChI=1S/C32H25ClF6N2O4/c1-17-2-7-25-26(42)16-28(45-27(25)10-17)29(43)40-23-8-9-41(24(15-23)11-18-3-5-22(33)6-4-18)30(44)19-12-20(31(34,35)36)14-21(13-19)32(37,38)39/h2-7,10,12-14,16,23-24H,8-9,11,15H2,1H3,(H,40,43)/t23-,24+/m0/s1
InChIKeyYIQIDPWANSWAJI-BJKOFHAPSA-N
XLogP7.44
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide (CID 22869983) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide is Cc1ccc2c(=O)cc(C(=O)N[C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccc(Cl)cc4)C3)oc2c1.
What is the InChIKey of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is YIQIDPWANSWAJI-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H25ClF6N2O4/c1-17-2-7-25-26(42)16-28(45-27(25)10-17)29(43)40-23-8-9-41(24(15-23)11-18-3-5-22(33)6-4-18)30(44)19-12-20(31(34,35)36)14-21(13-19)32(37,38)39/h2-7,10,12-14,16,23-24H,8-9,11,15H2,1H3,(H,40,43)/t23-,24+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide has a molecular weight of 651.00 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 22869983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).