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

C24H30F3N3O3 — CID 10139782

IUPACN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O3/c1-4-21(31)20(13-28-12-18-9-8-15(2)10-16(18)3)30-22(32)14-29-23(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20-21,28,31H,4,12-14H2,1-3H3,(H,29,33)(H,30,32)/t20-,21+/m0/s1
InChIKeyREZSLGYMLMRBDO-LEWJYISDSA-N
MW465.52 g/mol
LogP3.10
Rot. Bonds10

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

N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10139782) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10139782
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC NameN-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O3/c1-4-21(31)20(13-28-12-18-9-8-15(2)10-16(18)3)30-22(32)14-29-23(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20-21,28,31H,4,12-14H2,1-3H3,(H,29,33)(H,30,32)/t20-,21+/m0/s1
InChIKeyREZSLGYMLMRBDO-LEWJYISDSA-N
XLogP3.10
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10139782) is N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC[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-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is REZSLGYMLMRBDO-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-4-21(31)20(13-28-12-18-9-8-15(2)10-16(18)3)30-22(32)14-29-23(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,20-21,28,31H,4,12-14H2,1-3H3,(H,29,33)(H,30,32)/t20-,21+/m0/s1.
What are the key properties of N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 465.52 g/mol, XLogP of 3.10, 10 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-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).