N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H32F3N3O3 — CID 10299408

IUPACN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O3/c1-4-6-22(32)21(14-29-13-19-10-9-16(2)11-17(19)3)31-23(33)15-30-24(34)18-7-5-8-20(12-18)25(26,27)28/h5,7-12,21-22,29,32H,4,6,13-15H2,1-3H3,(H,30,34)(H,31,33)/t21-,22+/m0/s1
InChIKeyMYRWGVLSDRMVLI-FCHUYYIVSA-N
MW479.54 g/mol
LogP3.49
Rot. Bonds11

About N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10299408) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10299408
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O3/c1-4-6-22(32)21(14-29-13-19-10-9-16(2)11-17(19)3)31-23(33)15-30-24(34)18-7-5-8-20(12-18)25(26,27)28/h5,7-12,21-22,29,32H,4,6,13-15H2,1-3H3,(H,30,34)(H,31,33)/t21-,22+/m0/s1
InChIKeyMYRWGVLSDRMVLI-FCHUYYIVSA-N
XLogP3.49
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide 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

H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-methyl-1-[(2-methylpropyl)carbamoyl]ethyl}amino)butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109351
Teijin-lead_cmp_5
CID 44353447
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800537
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11549051
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109350
H-mCpa-ser-Gly-Phe-Leu-Thr-OH
CID 44439901
H-Cdp-ser-Gly-Phe-Leu-Thr-OH
CID 44439905

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10299408) is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MYRWGVLSDRMVLI-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-4-6-22(32)21(14-29-13-19-10-9-16(2)11-17(19)3)31-23(33)15-30-24(34)18-7-5-8-20(12-18)25(26,27)28/h5,7-12,21-22,29,32H,4,6,13-15H2,1-3H3,(H,30,34)(H,31,33)/t21-,22+/m0/s1.
What are the key properties of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 479.54 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10299408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).