(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide

C27H27F3N4O — CID 23648309

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C27H27F3N4O/c1-18(2)17-24(26(35)33-16-13-31)34-25(27(28,29)30)23-9-7-20(8-10-23)19-3-5-21(6-4-19)22-11-14-32-15-12-22/h3-12,14-15,18,24-25,34H,16-17H2,1-2H3,(H,33,35)/t24-,25-/m0/s1
InChIKeyBEIBKHNBLYXXAR-DQEYMECFSA-N
MW480.53 g/mol
LogP5.66
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 23648309) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID23648309
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C27H27F3N4O/c1-18(2)17-24(26(35)33-16-13-31)34-25(27(28,29)30)23-9-7-20(8-10-23)19-3-5-21(6-4-19)22-11-14-32-15-12-22/h3-12,14-15,18,24-25,34H,16-17H2,1-2H3,(H,33,35)/t24-,25-/m0/s1
InChIKeyBEIBKHNBLYXXAR-DQEYMECFSA-N
XLogP5.66
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide (CID 23648309) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is BEIBKHNBLYXXAR-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18(2)17-24(26(35)33-16-13-31)34-25(27(28,29)30)23-9-7-20(8-10-23)19-3-5-21(6-4-19)22-11-14-32-15-12-22/h3-12,14-15,18,24-25,34H,16-17H2,1-2H3,(H,33,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 480.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 23648309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).