N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide

C30H32F5N3O3 — CID 68610204

IUPACN'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H32F5N3O3/c1-2-19-5-3-6-20(11-19)17-36-18-27(39)26(14-21-12-23(31)16-24(32)13-21)38-29(41)10-9-28(40)37-25-8-4-7-22(15-25)30(33,34)35/h3-8,11-13,15-16,26-27,36,39H,2,9-10,14,17-18H2,1H3,(H,37,40)(H,38,41)/t26-,27+/m0/s1
InChIKeyNQZPIIABDIVNRB-RRPNLBNLSA-N
MW577.59 g/mol
LogP5.14
Rot. Bonds13

About N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 68610204) has the molecular formula C30H32F5N3O3 and a molecular weight of 577.59 g/mol. Its IUPAC name is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID68610204
Molecular FormulaC30H32F5N3O3
Molecular Weight577.59 g/mol
Exact Mass577.24
IUPAC NameN'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H32F5N3O3/c1-2-19-5-3-6-20(11-19)17-36-18-27(39)26(14-21-12-23(31)16-24(32)13-21)38-29(41)10-9-28(40)37-25-8-4-7-22(15-25)30(33,34)35/h3-8,11-13,15-16,26-27,36,39H,2,9-10,14,17-18H2,1H3,(H,37,40)(H,38,41)/t26-,27+/m0/s1
InChIKeyNQZPIIABDIVNRB-RRPNLBNLSA-N
XLogP5.14
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
4-(2-acetamido-4,5-dimethylphenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
CID 10167084
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 68608468
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 68611478
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 68610204) is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is NQZPIIABDIVNRB-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H32F5N3O3/c1-2-19-5-3-6-20(11-19)17-36-18-27(39)26(14-21-12-23(31)16-24(32)13-21)38-29(41)10-9-28(40)37-25-8-4-7-22(15-25)30(33,34)35/h3-8,11-13,15-16,26-27,36,39H,2,9-10,14,17-18H2,1H3,(H,37,40)(H,38,41)/t26-,27+/m0/s1.
What are the key properties of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 577.59 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 68610204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).