(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

C31H27F7N4O2 — CID 87455767

IUPAC(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
SMILESCC(C)[C@H](N[C@@H](c1ccc(-c2ccc(CC(O)(F)F)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)Cc1c(F)cc(C#N)cc1F
InChIInChI=1S/C31H27F7N4O2/c1-17(2)27(29(43)41-23(16-40)13-24-25(32)11-19(15-39)12-26(24)33)42-28(31(36,37)38)22-9-7-21(8-10-22)20-5-3-18(4-6-20)14-30(34,35)44/h3-12,17,23,27-28,42,44H,13-14H2,1-2H3,(H,41,43)/t23?,27-,28-/m0/s1
InChIKeyJOJFYMCKZDQMCN-HMCKCBAOSA-N
MW620.57 g/mol
LogP6.10
Rot. Bonds11

About (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

(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 (PubChem CID 87455767) has the molecular formula C31H27F7N4O2 and a molecular weight of 620.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87455767
Molecular FormulaC31H27F7N4O2
Molecular Weight620.57 g/mol
Exact Mass620.20
IUPAC Name(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
SMILESCC(C)[C@H](N[C@@H](c1ccc(-c2ccc(CC(O)(F)F)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)Cc1c(F)cc(C#N)cc1F
InChIInChI=1S/C31H27F7N4O2/c1-17(2)27(29(43)41-23(16-40)13-24-25(32)11-19(15-39)12-26(24)33)42-28(31(36,37)38)22-9-7-21(8-10-22)20-5-3-18(4-6-20)14-30(34,35)44/h3-12,17,23,27-28,42,44H,13-14H2,1-2H3,(H,41,43)/t23?,27-,28-/m0/s1
InChIKeyJOJFYMCKZDQMCN-HMCKCBAOSA-N
XLogP6.10
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(CC(O)(F)F)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)Cc1c(F)cc(C#N)cc1F.
What is the InChIKey of (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?
The InChIKey is JOJFYMCKZDQMCN-HMCKCBAOSA-N. The full InChI is InChI=1S/C31H27F7N4O2/c1-17(2)27(29(43)41-23(16-40)13-24-25(32)11-19(15-39)12-26(24)33)42-28(31(36,37)38)22-9-7-21(8-10-22)20-5-3-18(4-6-20)14-30(34,35)44/h3-12,17,23,27-28,42,44H,13-14H2,1-2H3,(H,41,43)/t23?,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.57 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87455767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).