N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide

C23H28F4N2O2 — CID 58909372

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
SMILESCCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(F)F)c1
InChIInChI=1S/C23H28F4N2O2/c1-4-14-6-5-7-16(8-14)23(2,3)28-13-20(30)19(29-22(31)21(26)27)11-15-9-17(24)12-18(25)10-15/h5-10,12,19-21,28,30H,4,11,13H2,1-3H3,(H,29,31)/t19-,20+/m0/s1
InChIKeySSZBMPVJYMSOKH-VQTJNVASSA-N
MW440.48 g/mol
LogP3.71
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide (PubChem CID 58909372) has the molecular formula C23H28F4N2O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
PubChem CID58909372
Molecular FormulaC23H28F4N2O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
SMILESCCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(F)F)c1
InChIInChI=1S/C23H28F4N2O2/c1-4-14-6-5-7-16(8-14)23(2,3)28-13-20(30)19(29-22(31)21(26)27)11-15-9-17(24)12-18(25)10-15/h5-10,12,19-21,28,30H,4,11,13H2,1-3H3,(H,29,31)/t19-,20+/m0/s1
InChIKeySSZBMPVJYMSOKH-VQTJNVASSA-N
XLogP3.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 10344386
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
CID 68610138
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 68981314
N-[3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 73050745
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide (CID 58909372) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide is CCc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(F)F)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide?
The InChIKey is SSZBMPVJYMSOKH-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28F4N2O2/c1-4-14-6-5-7-16(8-14)23(2,3)28-13-20(30)19(29-22(31)21(26)27)11-15-9-17(24)12-18(25)10-15/h5-10,12,19-21,28,30H,4,11,13H2,1-3H3,(H,29,31)/t19-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide has a molecular weight of 440.48 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 58909372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).