2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile

C27H33F3N2 — CID 70924492

IUPAC2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
SMILESCc1ccc([C@@H]2C[C@H](CC#N)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H33F3N2/c1-19(2)4-13-25(22-9-11-24(12-10-22)27(28,29)30)32-17-15-21(14-16-31)18-26(32)23-7-5-20(3)6-8-23/h5-12,19,21,25-26H,4,13-15,17-18H2,1-3H3/t21-,25-,26+/m1/s1
InChIKeyZZZUDPLVWVIEFF-QGDZQMKYSA-N
MW442.57 g/mol
LogP7.86
Rot. Bonds7

About 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile

2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile (PubChem CID 70924492) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
PubChem CID70924492
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
SMILESCc1ccc([C@@H]2C[C@H](CC#N)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H33F3N2/c1-19(2)4-13-25(22-9-11-24(12-10-22)27(28,29)30)32-17-15-21(14-16-31)18-26(32)23-7-5-20(3)6-8-23/h5-12,19,21,25-26H,4,13-15,17-18H2,1-3H3/t21-,25-,26+/m1/s1
InChIKeyZZZUDPLVWVIEFF-QGDZQMKYSA-N
XLogP7.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile (CID 70924492) is 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile is Cc1ccc([C@@H]2C[C@H](CC#N)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile?
The InChIKey is ZZZUDPLVWVIEFF-QGDZQMKYSA-N. The full InChI is InChI=1S/C27H33F3N2/c1-19(2)4-13-25(22-9-11-24(12-10-22)27(28,29)30)32-17-15-21(14-16-31)18-26(32)23-7-5-20(3)6-8-23/h5-12,19,21,25-26H,4,13-15,17-18H2,1-3H3/t21-,25-,26+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile?
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile has a molecular weight of 442.57 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 70924492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).