(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide

C25H24BrF3N2O3 — CID 25010369

IUPAC(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1Br
InChIInChI=1S/C25H24BrF3N2O3/c1-24(30,15-32)23(33)31-19-11-12-20(21(22(19)26)25(27,28)29)34-14-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,32H,13-15,30H2,1H3,(H,31,33)/t24-/m0/s1
InChIKeyHHDDCJJWCQIOOO-DEOSSOPVSA-N
MW537.38 g/mol
LogP5.40
Rot. Bonds8

About (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide

(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide (PubChem CID 25010369) has the molecular formula C25H24BrF3N2O3 and a molecular weight of 537.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
PubChem CID25010369
Molecular FormulaC25H24BrF3N2O3
Molecular Weight537.38 g/mol
Exact Mass536.09
IUPAC Name(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1Br
InChIInChI=1S/C25H24BrF3N2O3/c1-24(30,15-32)23(33)31-19-11-12-20(21(22(19)26)25(27,28)29)34-14-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,32H,13-15,30H2,1H3,(H,31,33)/t24-/m0/s1
InChIKeyHHDDCJJWCQIOOO-DEOSSOPVSA-N
XLogP5.40
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-chloro-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide
CID 25010719
2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
CID 69266314
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
CID 11518212
[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094
[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25010541
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 89344472
2-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 60848771
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-[3-(3-phenylphenyl)propanoyl]phenyl]propanamide
CID 11682809
2-amino-N-[4-(3-butoxyphenyl)phenyl]-3-hydroxy-2-methylpropanamide
CID 73021177
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
N,3-dihydroxy-2,3-dimethyl-2-[2-(4-phenylphenyl)ethyl]butanamide;ethane
CID 144791814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide (CID 25010369) is (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide is C[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1Br.
What is the InChIKey of (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide?
The InChIKey is HHDDCJJWCQIOOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24BrF3N2O3/c1-24(30,15-32)23(33)31-19-11-12-20(21(22(19)26)25(27,28)29)34-14-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,32H,13-15,30H2,1H3,(H,31,33)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide?
(2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide has a molecular weight of 537.38 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-bromo-4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanamide is sourced from PubChem (CID 25010369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).