1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile

C22H25F3N4 — CID 146876766

IUPAC1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(n2cc([C@@H](C[C@@H](c3ccccc3)C(F)(F)F)C3CCCCC3)nn2)CC1
InChIInChI=1S/C22H25F3N4/c23-22(24,25)19(17-9-5-2-6-10-17)13-18(16-7-3-1-4-8-16)20-14-29(28-27-20)21(15-26)11-12-21/h2,5-6,9-10,14,16,18-19H,1,3-4,7-8,11-13H2/t18-,19-/m0/s1
InChIKeySQRBLILLGSRALW-OALUTQOASA-N
MW402.46 g/mol
LogP5.69
Rot. Bonds6

About 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile

1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 146876766) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile
PubChem CID146876766
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(n2cc([C@@H](C[C@@H](c3ccccc3)C(F)(F)F)C3CCCCC3)nn2)CC1
InChIInChI=1S/C22H25F3N4/c23-22(24,25)19(17-9-5-2-6-10-17)13-18(16-7-3-1-4-8-16)20-14-29(28-27-20)21(15-26)11-12-21/h2,5-6,9-10,14,16,18-19H,1,3-4,7-8,11-13H2/t18-,19-/m0/s1
InChIKeySQRBLILLGSRALW-OALUTQOASA-N
XLogP5.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile (CID 146876766) is 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile is N#CC1(n2cc([C@@H](C[C@@H](c3ccccc3)C(F)(F)F)C3CCCCC3)nn2)CC1.
What is the InChIKey of 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The InChIKey is SQRBLILLGSRALW-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F3N4/c23-22(24,25)19(17-9-5-2-6-10-17)13-18(16-7-3-1-4-8-16)20-14-29(28-27-20)21(15-26)11-12-21/h2,5-6,9-10,14,16,18-19H,1,3-4,7-8,11-13H2/t18-,19-/m0/s1.
What are the key properties of 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile?
1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3S)-1-cyclohexyl-4,4,4-trifluoro-3-phenylbutyl]triazol-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146876766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).