(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide

C24H26F3N3O — CID 67298501

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H26F3N3O/c1-16(2)14-20(22(31)30-23(15-28)12-13-23)29-21(24(25,26)27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,29H,12-14H2,1-2H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyVVENSUKHMNEUHS-SFTDATJTSA-N
MW429.49 g/mol
LogP5.13
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (PubChem CID 67298501) has the molecular formula C24H26F3N3O and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
PubChem CID67298501
Molecular FormulaC24H26F3N3O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H26F3N3O/c1-16(2)14-20(22(31)30-23(15-28)12-13-23)29-21(24(25,26)27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,29H,12-14H2,1-2H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyVVENSUKHMNEUHS-SFTDATJTSA-N
XLogP5.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (CID 67298501) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
The InChIKey is VVENSUKHMNEUHS-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26F3N3O/c1-16(2)14-20(22(31)30-23(15-28)12-13-23)29-21(24(25,26)27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,29H,12-14H2,1-2H3,(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide has a molecular weight of 429.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 67298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).