N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide

C28H26ClF5N2O — CID 46931620

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(F)(F)F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C28H26ClF5N2O/c1-16(37)36-11-8-17-2-5-20(28(32,33)34)14-23(17)18-3-6-22(25(29)12-18)24-15-35-10-9-21(24)19-4-7-26(30)27(31)13-19/h2-7,12-14,21,24,35H,8-11,15H2,1H3,(H,36,37)/t21-,24+/m1/s1
InChIKeyPLLRTLCQCTWFNN-QPPBQGQZSA-N
MW536.97 g/mol
LogP6.84
Rot. Bonds6

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 46931620) has the molecular formula C28H26ClF5N2O and a molecular weight of 536.97 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID46931620
Molecular FormulaC28H26ClF5N2O
Molecular Weight536.97 g/mol
Exact Mass536.17
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C(F)(F)F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C28H26ClF5N2O/c1-16(37)36-11-8-17-2-5-20(28(32,33)34)14-23(17)18-3-6-22(25(29)12-18)24-15-35-10-9-21(24)19-4-7-26(30)27(31)13-19/h2-7,12-14,21,24,35H,8-11,15H2,1H3,(H,36,37)/t21-,24+/m1/s1
InChIKeyPLLRTLCQCTWFNN-QPPBQGQZSA-N
XLogP6.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 46931620) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(C(F)(F)F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is PLLRTLCQCTWFNN-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H26ClF5N2O/c1-16(37)36-11-8-17-2-5-20(28(32,33)34)14-23(17)18-3-6-22(25(29)12-18)24-15-35-10-9-21(24)19-4-7-26(30)27(31)13-19/h2-7,12-14,21,24,35H,8-11,15H2,1H3,(H,36,37)/t21-,24+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 536.97 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]-4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 46931620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).