N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C29H38F3N5O4 — CID 10120907

IUPACN-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIInChI=1S/C29H38F3N5O4/c1-4-6-25(38)24(16-33-15-20-8-7-18(2)13-19(20)3)35-26(39)17-34-27(40)22-14-21(29(30,31)32)9-10-23(22)36-28(41)37-11-5-12-37/h7-10,13-14,24-25,33,38H,4-6,11-12,15-17H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/t24-,25-/m0/s1
InChIKeyJTCVGERMLBNBMZ-DQEYMECFSA-N
MW577.65 g/mol
LogP3.73
Rot. Bonds12

About N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 10120907) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID10120907
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC NameN-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
InChIInChI=1S/C29H38F3N5O4/c1-4-6-25(38)24(16-33-15-20-8-7-18(2)13-19(20)3)35-26(39)17-34-27(40)22-14-21(29(30,31)32)9-10-23(22)36-28(41)37-11-5-12-37/h7-10,13-14,24-25,33,38H,4-6,11-12,15-17H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/t24-,25-/m0/s1
InChIKeyJTCVGERMLBNBMZ-DQEYMECFSA-N
XLogP3.73
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide 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-[2-[[(2S,3S)-1-(2,2-dimethylpropylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767933
N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66768099
2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10117480
2-(tert-butylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10120067
(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 10162731
2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10162844
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 10167417
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-2-(ethylamino)-5-(trifluoromethyl)benzamide
CID 10187492
2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10207639
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10208946
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10209478

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 10120907) is N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1.
What is the InChIKey of N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is JTCVGERMLBNBMZ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-4-6-25(38)24(16-33-15-20-8-7-18(2)13-19(20)3)35-26(39)17-34-27(40)22-14-21(29(30,31)32)9-10-23(22)36-28(41)37-11-5-12-37/h7-10,13-14,24-25,33,38H,4-6,11-12,15-17H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/t24-,25-/m0/s1.
What are the key properties of N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 3.73, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 10120907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).