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

C31H23BrF6N2O4 — CID 22869994

IUPACN-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C31H23BrF6N2O4/c32-21-6-7-24-25(41)16-27(44-26(24)14-21)28(42)39-22-8-9-40(23(15-22)10-17-4-2-1-3-5-17)29(43)18-11-19(30(33,34)35)13-20(12-18)31(36,37)38/h1-7,11-14,16,22-23H,8-10,15H2,(H,39,42)/t22-,23+/m0/s1
InChIKeyGKZBUTZVAKZHAP-XZOQPEGZSA-N
MW681.43 g/mol
LogP7.24
Rot. Bonds5

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

N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide (PubChem CID 22869994) has the molecular formula C31H23BrF6N2O4 and a molecular weight of 681.43 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide
PubChem CID22869994
Molecular FormulaC31H23BrF6N2O4
Molecular Weight681.43 g/mol
Exact Mass680.07
IUPAC NameN-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1cc(=O)c2ccc(Br)cc2o1
InChIInChI=1S/C31H23BrF6N2O4/c32-21-6-7-24-25(41)16-27(44-26(24)14-21)28(42)39-22-8-9-40(23(15-22)10-17-4-2-1-3-5-17)29(43)18-11-19(30(33,34)35)13-20(12-18)31(36,37)38/h1-7,11-14,16,22-23H,8-10,15H2,(H,39,42)/t22-,23+/m0/s1
InChIKeyGKZBUTZVAKZHAP-XZOQPEGZSA-N
XLogP7.24
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.43
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 19974782
N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methyl-4-oxochromene-2-carboxamide
CID 19974793
[2-[[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamic acid
CID 18391065
[(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
2-[[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]acetamide
CID 54022110
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044
9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
CID 157431090
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide (CID 22869994) is N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide is O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1cc(=O)c2ccc(Br)cc2o1.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide?
The InChIKey is GKZBUTZVAKZHAP-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H23BrF6N2O4/c32-21-6-7-24-25(41)16-27(44-26(24)14-21)28(42)39-22-8-9-40(23(15-22)10-17-4-2-1-3-5-17)29(43)18-11-19(30(33,34)35)13-20(12-18)31(36,37)38/h1-7,11-14,16,22-23H,8-10,15H2,(H,39,42)/t22-,23+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide?
N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide has a molecular weight of 681.43 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-bromo-4-oxochromene-2-carboxamide is sourced from PubChem (CID 22869994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).