(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide

C24H22ClF3N2O — CID 57395934

IUPAC(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C24H22ClF3N2O/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)21(29)23(31)30-22(24(26,27)28)19-11-13-20(25)14-12-19/h2-15,21-22H,29H2,1H3,(H,30,31)/t15-,21-,22?/m0/s1
InChIKeySYJKZXQWLHDTBT-NCMGMYTPSA-N
MW446.90 g/mol
LogP5.86
Rot. Bonds6

About (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57395934) has the molecular formula C24H22ClF3N2O and a molecular weight of 446.90 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
PubChem CID57395934
Molecular FormulaC24H22ClF3N2O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C24H22ClF3N2O/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)21(29)23(31)30-22(24(26,27)28)19-11-13-20(25)14-12-19/h2-15,21-22H,29H2,1H3,(H,30,31)/t15-,21-,22?/m0/s1
InChIKeySYJKZXQWLHDTBT-NCMGMYTPSA-N
XLogP5.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide (CID 57395934) is (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide is C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is SYJKZXQWLHDTBT-NCMGMYTPSA-N. The full InChI is InChI=1S/C24H22ClF3N2O/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)21(29)23(31)30-22(24(26,27)28)19-11-13-20(25)14-12-19/h2-15,21-22H,29H2,1H3,(H,30,31)/t15-,21-,22?/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 446.90 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57395934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).