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

C25H25ClF6N2O2 — CID 18391084

IUPACN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25ClF6N2O2/c1-2-3-22(35)33-20-8-9-34(21(14-20)10-15-4-6-19(26)7-5-15)23(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h4-7,11-13,20-21H,2-3,8-10,14H2,1H3,(H,33,35)/t20-,21+/m0/s1
InChIKeyGLCHZDXFQXLQIE-LEWJYISDSA-N
MW534.93 g/mol
LogP6.51
Rot. Bonds6

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

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide (PubChem CID 18391084) has the molecular formula C25H25ClF6N2O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
PubChem CID18391084
Molecular FormulaC25H25ClF6N2O2
Molecular Weight534.93 g/mol
Exact Mass534.15
IUPAC NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25ClF6N2O2/c1-2-3-22(35)33-20-8-9-34(21(14-20)10-15-4-6-19(26)7-5-15)23(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h4-7,11-13,20-21H,2-3,8-10,14H2,1H3,(H,33,35)/t20-,21+/m0/s1
InChIKeyGLCHZDXFQXLQIE-LEWJYISDSA-N
XLogP6.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]butanamide?
The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide (CID 18391084) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide.
What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide?
The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide is CCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide?
The InChIKey is GLCHZDXFQXLQIE-LEWJYISDSA-N. The full InChI is InChI=1S/C25H25ClF6N2O2/c1-2-3-22(35)33-20-8-9-34(21(14-20)10-15-4-6-19(26)7-5-15)23(36)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h4-7,11-13,20-21H,2-3,8-10,14H2,1H3,(H,33,35)/t20-,21+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide?
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide has a molecular weight of 534.93 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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]butanamide is sourced from PubChem (CID 18391084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).