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

C27H24ClF5N2O — CID 46931617

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C27H24ClF5N2O/c28-23-13-17(19-4-2-1-3-16(19)9-12-35-26(36)27(31,32)33)5-7-21(23)22-15-34-11-10-20(22)18-6-8-24(29)25(30)14-18/h1-8,13-14,20,22,34H,9-12,15H2,(H,35,36)/t20-,22+/m1/s1
InChIKeyWLVPMSMOKRENFQ-IRLDBZIGSA-N
MW522.95 g/mol
LogP6.37
Rot. Bonds6

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

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 46931617) has the molecular formula C27H24ClF5N2O and a molecular weight of 522.95 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID46931617
Molecular FormulaC27H24ClF5N2O
Molecular Weight522.95 g/mol
Exact Mass522.15
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C27H24ClF5N2O/c28-23-13-17(19-4-2-1-3-16(19)9-12-35-26(36)27(31,32)33)5-7-21(23)22-15-34-11-10-20(22)18-6-8-24(29)25(30)14-18/h1-8,13-14,20,22,34H,9-12,15H2,(H,35,36)/t20-,22+/m1/s1
InChIKeyWLVPMSMOKRENFQ-IRLDBZIGSA-N
XLogP6.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 56.37
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]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide (CID 46931617) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide is O=C(NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is WLVPMSMOKRENFQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H24ClF5N2O/c28-23-13-17(19-4-2-1-3-16(19)9-12-35-26(36)27(31,32)33)5-7-21(23)22-15-34-11-10-20(22)18-6-8-24(29)25(30)14-18/h1-8,13-14,20,22,34H,9-12,15H2,(H,35,36)/t20-,22+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 522.95 g/mol, XLogP of 6.37, 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]phenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 46931617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).