(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide

C19H24F5N3O4 — CID 137365085

IUPAC(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOc1ccc([C@H](N)C(=O)N[C@@H](C2CCC2)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C19H24F5N3O4/c1-31-12-7-5-10(6-8-12)13(25)16(29)27-14(11-3-2-4-11)15(28)19(23,24)17(30)26-9-18(20,21)22/h5-8,11,13-15,28H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)/t13-,14-,15+/m0/s1
InChIKeyCDMUWHKSVSDFAH-SOUVJXGZSA-N
MW453.41 g/mol
LogP1.65
Rot. Bonds9

About (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide

(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 137365085) has the molecular formula C19H24F5N3O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID137365085
Molecular FormulaC19H24F5N3O4
Molecular Weight453.41 g/mol
Exact Mass453.17
IUPAC Name(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOc1ccc([C@H](N)C(=O)N[C@@H](C2CCC2)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C19H24F5N3O4/c1-31-12-7-5-10(6-8-12)13(25)16(29)27-14(11-3-2-4-11)15(28)19(23,24)17(30)26-9-18(20,21)22/h5-8,11,13-15,28H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)/t13-,14-,15+/m0/s1
InChIKeyCDMUWHKSVSDFAH-SOUVJXGZSA-N
XLogP1.65
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 122689623
4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 137364930
2-amino-2-(4-methoxyphenyl)-N-[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]acetamide
CID 145361290
(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 159230721
[(3R,5S)-5-[[(3S,4R)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate;hydrochloride
CID 138684112
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
2-[1-(4-methoxyphenyl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115597064
2,2,2-trifluoroethyl N-[cyclopropyl-(4-methoxyphenyl)methyl]carbamate
CID 60705741
2-amino-2-(4-methoxyphenyl)-N-[2-(methylcarbamoylamino)ethyl]acetamide
CID 166322841
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 87704063
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 137364836

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide (CID 137365085) is (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide is COc1ccc([C@H](N)C(=O)N[C@@H](C2CCC2)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is CDMUWHKSVSDFAH-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H24F5N3O4/c1-31-12-7-5-10(6-8-12)13(25)16(29)27-14(11-3-2-4-11)15(28)19(23,24)17(30)26-9-18(20,21)22/h5-8,11,13-15,28H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)/t13-,14-,15+/m0/s1.
What are the key properties of (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide?
(3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 453.41 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(2S)-2-amino-2-(4-methoxyphenyl)acetyl]amino]-4-cyclobutyl-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 137365085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).