(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

C27H29F6N3O2 — CID 59767796

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@](C)(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H29F6N3O2/c1-24(2,30)14-20(22(37)36-26(15-34)12-13-26)35-21(27(31,32)33)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(3,38)23(28)29/h4-11,20-21,23,35,38H,12-14H2,1-3H3,(H,36,37)/t20-,21-,25+/m0/s1
InChIKeyIUXAAIILAAMIHF-STWLZBDKSA-N
MW541.54 g/mol
LogP5.70
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (PubChem CID 59767796) has the molecular formula C27H29F6N3O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
PubChem CID59767796
Molecular FormulaC27H29F6N3O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@](C)(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H29F6N3O2/c1-24(2,30)14-20(22(37)36-26(15-34)12-13-26)35-21(27(31,32)33)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(3,38)23(28)29/h4-11,20-21,23,35,38H,12-14H2,1-3H3,(H,36,37)/t20-,21-,25+/m0/s1
InChIKeyIUXAAIILAAMIHF-STWLZBDKSA-N
XLogP5.70
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11398597
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-(114C)methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 132527240
(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11341771
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 90185641
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide
CID 11410658
(2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11249638
(2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11226200
(2S)-N-(1-ethynylcyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603082
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
CID 11214953

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide (CID 59767796) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@](C)(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?
The InChIKey is IUXAAIILAAMIHF-STWLZBDKSA-N. The full InChI is InChI=1S/C27H29F6N3O2/c1-24(2,30)14-20(22(37)36-26(15-34)12-13-26)35-21(27(31,32)33)18-6-4-16(5-7-18)17-8-10-19(11-9-17)25(3,38)23(28)29/h4-11,20-21,23,35,38H,12-14H2,1-3H3,(H,36,37)/t20-,21-,25+/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide has a molecular weight of 541.54 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 59767796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).