(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile

C26H25F6N5O — CID 126480967

IUPAC(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
SMILESCC(CC[C@]1(c2ccccc2)CC[C@](C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N5O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)7-8-24(19-5-3-2-4-6-19)10-9-23(14-33,15-34-24)37-16-35-36-22(37)38/h2-6,11-13,16-17,34H,7-10,15H2,1H3,(H,36,38)/t17?,23-,24-/m1/s1
InChIKeyCOUVWFWKTNPNSJ-LQCDLOPMSA-N
MW537.51 g/mol
LogP5.69
Rot. Bonds6

About (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile

(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile (PubChem CID 126480967) has the molecular formula C26H25F6N5O and a molecular weight of 537.51 g/mol. Its IUPAC name is (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
PubChem CID126480967
Molecular FormulaC26H25F6N5O
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
SMILESCC(CC[C@]1(c2ccccc2)CC[C@](C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N5O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)7-8-24(19-5-3-2-4-6-19)10-9-23(14-33,15-34-24)37-16-35-36-22(37)38/h2-6,11-13,16-17,34H,7-10,15H2,1H3,(H,36,38)/t17?,23-,24-/m1/s1
InChIKeyCOUVWFWKTNPNSJ-LQCDLOPMSA-N
XLogP5.69
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile?
The IUPAC name of (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile (CID 126480967) is (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile?
The canonical SMILES for (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile is CC(CC[C@]1(c2ccccc2)CC[C@](C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile?
The InChIKey is COUVWFWKTNPNSJ-LQCDLOPMSA-N. The full InChI is InChI=1S/C26H25F6N5O/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)7-8-24(19-5-3-2-4-6-19)10-9-23(14-33,15-34-24)37-16-35-36-22(37)38/h2-6,11-13,16-17,34H,7-10,15H2,1H3,(H,36,38)/t17?,23-,24-/m1/s1.
What are the key properties of (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile?
(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile has a molecular weight of 537.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile is sourced from PubChem (CID 126480967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).