(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide

C34H35F5N4O2 — CID 42634945

IUPAC(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)(O)Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F5N4O2/c1-32(2,36)18-29(31(44)42-27(20-41)16-26-10-7-22(19-40)15-28(26)35)43-30(34(37,38)39)25-13-11-24(12-14-25)23-8-5-21(6-9-23)17-33(3,4)45/h5-15,27,29-30,43,45H,16-18H2,1-4H3,(H,42,44)/t27-,29-,30-/m0/s1
InChIKeyUQOFZAYTUPUONP-BKHJTQGXSA-N
MW626.67 g/mol
LogP6.63
Rot. Bonds12

About (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide (PubChem CID 42634945) has the molecular formula C34H35F5N4O2 and a molecular weight of 626.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide
PubChem CID42634945
Molecular FormulaC34H35F5N4O2
Molecular Weight626.67 g/mol
Exact Mass626.27
IUPAC Name(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)(O)Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F5N4O2/c1-32(2,36)18-29(31(44)42-27(20-41)16-26-10-7-22(19-40)15-28(26)35)43-30(34(37,38)39)25-13-11-24(12-14-25)23-8-5-21(6-9-23)17-33(3,4)45/h5-15,27,29-30,43,45H,16-18H2,1-4H3,(H,42,44)/t27-,29-,30-/m0/s1
InChIKeyUQOFZAYTUPUONP-BKHJTQGXSA-N
XLogP6.63
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[2-(2-chloro-4-cyanophenyl)-1-cyanoethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633518
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634755
N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 87571259
(2S)-N-[1-cyano-2-(4-cyano-2,6-difluorophenyl)ethyl]-2-[[(1S)-1-[4-[4-(2,2-difluoro-2-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 87455767
(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633881
N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide
CID 68777439
1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 42635666
1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea
CID 68777671
(2S)-N-[(1S)-1-cyano-2-(4-pyridin-3-ylphenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633878
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 42634249
4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
CID 68779818
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide (CID 42634945) is (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide is CC(C)(O)Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide?
The InChIKey is UQOFZAYTUPUONP-BKHJTQGXSA-N. The full InChI is InChI=1S/C34H35F5N4O2/c1-32(2,36)18-29(31(44)42-27(20-41)16-26-10-7-22(19-40)15-28(26)35)43-30(34(37,38)39)25-13-11-24(12-14-25)23-8-5-21(6-9-23)17-33(3,4)45/h5-15,27,29-30,43,45H,16-18H2,1-4H3,(H,42,44)/t27-,29-,30-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 626.67 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 42634945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).