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

C35H35F7N4O2 — CID 42635666

IUPAC1-[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
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NCC(F)(F)F)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C35H35F7N4O2/c1-32(2,36)19-28(30(47)45-27(20-43)18-22-6-4-3-5-7-22)46-29(35(40,41)42)25-10-8-23(9-11-25)24-12-14-26(15-13-24)33(16-17-33)31(48)44-21-34(37,38)39/h3-15,27-29,46H,16-19,21H2,1-2H3,(H,44,48)(H,45,47)/t27-,28-,29-/m0/s1
InChIKeyVVERKLKYNBOZPJ-AWCRTANDSA-N
MW676.68 g/mol
LogP7.01
Rot. Bonds13

About 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

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 (PubChem CID 42635666) has the molecular formula C35H35F7N4O2 and a molecular weight of 676.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID42635666
Molecular FormulaC35H35F7N4O2
Molecular Weight676.68 g/mol
Exact Mass676.26
IUPAC Name1-[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
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NCC(F)(F)F)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C35H35F7N4O2/c1-32(2,36)19-28(30(47)45-27(20-43)18-22-6-4-3-5-7-22)46-29(35(40,41)42)25-10-8-23(9-11-25)24-12-14-26(15-13-24)33(16-17-33)31(48)44-21-34(37,38)39/h3-15,27-29,46H,16-19,21H2,1-2H3,(H,44,48)(H,45,47)/t27-,28-,29-/m0/s1
InChIKeyVVERKLKYNBOZPJ-AWCRTANDSA-N
XLogP7.01
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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
1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide
CID 11376203
(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
(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-(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
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-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide
CID 71245434
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NCC(F)(F)F)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VVERKLKYNBOZPJ-AWCRTANDSA-N. The full InChI is InChI=1S/C35H35F7N4O2/c1-32(2,36)19-28(30(47)45-27(20-43)18-22-6-4-3-5-7-22)46-29(35(40,41)42)25-10-8-23(9-11-25)24-12-14-26(15-13-24)33(16-17-33)31(48)44-21-34(37,38)39/h3-15,27-29,46H,16-19,21H2,1-2H3,(H,44,48)(H,45,47)/t27-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 676.68 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42635666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).