3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C25H33F3N4O3 — CID 10300284

IUPAC3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N4O3/c1-4-5-22(33)21(13-30-12-17-7-6-15(2)8-16(17)3)32-23(34)14-31-24(35)18-9-19(25(26,27)28)11-20(29)10-18/h6-11,21-22,30,33H,4-5,12-14,29H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-/m0/s1
InChIKeyNAXALRVAGKOJOY-VXKWHMMOSA-N
MW494.56 g/mol
LogP3.07
Rot. Bonds11

About 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10300284) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10300284
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C25H33F3N4O3/c1-4-5-22(33)21(13-30-12-17-7-6-15(2)8-16(17)3)32-23(34)14-31-24(35)18-9-19(25(26,27)28)11-20(29)10-18/h6-11,21-22,30,33H,4-5,12-14,29H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-/m0/s1
InChIKeyNAXALRVAGKOJOY-VXKWHMMOSA-N
XLogP3.07
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10300284) is 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NAXALRVAGKOJOY-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-4-5-22(33)21(13-30-12-17-7-6-15(2)8-16(17)3)32-23(34)14-31-24(35)18-9-19(25(26,27)28)11-20(29)10-18/h6-11,21-22,30,33H,4-5,12-14,29H2,1-3H3,(H,31,35)(H,32,34)/t21-,22-/m0/s1.
What are the key properties of 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 494.56 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10300284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).