(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide

C27H27F3N4O — CID 140557676

IUPAC(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide
SMILESCC(C)C(N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)(C(N)=O)[C@@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H27F3N4O/c1-18(2)26(25(32)35,23(17-31)16-19-6-4-3-5-7-19)34-24(27(28,29)30)22-10-8-20(9-11-22)21-12-14-33-15-13-21/h3-15,18,23-24,34H,16H2,1-2H3,(H2,32,35)/t23-,24+,26?/m1/s1
InChIKeyNBAMRGZDKZHKLZ-QDQVWJFBSA-N
MW480.53 g/mol
LogP5.20
Rot. Bonds9

About (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide

(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide (PubChem CID 140557676) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide
PubChem CID140557676
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide
SMILESCC(C)C(N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)(C(N)=O)[C@@H](C#N)Cc1ccccc1
InChIInChI=1S/C27H27F3N4O/c1-18(2)26(25(32)35,23(17-31)16-19-6-4-3-5-7-19)34-24(27(28,29)30)22-10-8-20(9-11-22)21-12-14-33-15-13-21/h3-15,18,23-24,34H,16H2,1-2H3,(H2,32,35)/t23-,24+,26?/m1/s1
InChIKeyNBAMRGZDKZHKLZ-QDQVWJFBSA-N
XLogP5.20
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide?
The IUPAC name of (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide (CID 140557676) is (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide.
What is the SMILES notation for (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide?
The canonical SMILES for (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide is CC(C)C(N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)(C(N)=O)[C@@H](C#N)Cc1ccccc1.
What is the InChIKey of (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide?
The InChIKey is NBAMRGZDKZHKLZ-QDQVWJFBSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18(2)26(25(32)35,23(17-31)16-19-6-4-3-5-7-19)34-24(27(28,29)30)22-10-8-20(9-11-22)21-12-14-33-15-13-21/h3-15,18,23-24,34H,16H2,1-2H3,(H2,32,35)/t23-,24+,26?/m1/s1.
What are the key properties of (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide?
(3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide has a molecular weight of 480.53 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-4-phenyl-2-propan-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide is sourced from PubChem (CID 140557676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).