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

C32H25ClF6N2O4 — CID 19974793

IUPACN-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)NC3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(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)
InChIKeyYIQIDPWANSWAJI-UHFFFAOYSA-N
MW651.00 g/mol
LogP7.44
Rot. Bonds5

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

N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 19974793) has the molecular formula C32H25ClF6N2O4 and a molecular weight of 651.00 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
PubChem CID19974793
Molecular FormulaC32H25ClF6N2O4
Molecular Weight651.00 g/mol
Exact Mass650.14
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)NC3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(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)
InChIKeyYIQIDPWANSWAJI-UHFFFAOYSA-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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Related Compounds

N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 19974782
N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide
CID 22869994
2-[[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]acetamide
CID 54022110
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591
[(2R,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851576
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 54003797
[2-[[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamic acid
CID 18391065
7-fluoro-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11509431
2-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pyrrol-2-yl]acetamide
CID 57271285
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-one
CID 90719624

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide (CID 19974793) is N-[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-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[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)NC3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)cc4)C3)oc2c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is YIQIDPWANSWAJI-UHFFFAOYSA-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).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide?
N-[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-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 19974793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).