1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile

C25H27F3N2O — CID 58437148

IUPAC1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(C)cc2)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1
InChIInChI=1S/C25H27F3N2O/c1-3-4-21(22(31)15-24(16-29)13-14-24)30-23(25(26,27)28)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h5-12,21,23,30H,3-4,13-15H2,1-2H3/t21-,23-/m0/s1
InChIKeySUCKZVXMTDPPIC-GMAHTHKFSA-N
MW428.50 g/mol
LogP6.29
Rot. Bonds9

About 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile

1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile (PubChem CID 58437148) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile
PubChem CID58437148
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(C)cc2)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1
InChIInChI=1S/C25H27F3N2O/c1-3-4-21(22(31)15-24(16-29)13-14-24)30-23(25(26,27)28)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h5-12,21,23,30H,3-4,13-15H2,1-2H3/t21-,23-/m0/s1
InChIKeySUCKZVXMTDPPIC-GMAHTHKFSA-N
XLogP6.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile (CID 58437148) is 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile is CCC[C@H](N[C@@H](c1ccc(-c2ccc(C)cc2)cc1)C(F)(F)F)C(=O)CC1(C#N)CC1.
What is the InChIKey of 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile?
The InChIKey is SUCKZVXMTDPPIC-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-3-4-21(22(31)15-24(16-29)13-14-24)30-23(25(26,27)28)20-11-9-19(10-12-20)18-7-5-17(2)6-8-18/h5-12,21,23,30H,3-4,13-15H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile?
1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58437148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).