N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H38F3N3O2 — CID 69286635

IUPACN-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
InChIKeyBYSRJIZIRWFBII-QIJUGHKUSA-N
MW469.59 g/mol
LogP4.87
Rot. Bonds9

About N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69286635) has the molecular formula C25H38F3N3O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69286635
Molecular FormulaC25H38F3N3O2
Molecular Weight469.59 g/mol
Exact Mass469.29
IUPAC NameN-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
InChIKeyBYSRJIZIRWFBII-QIJUGHKUSA-N
XLogP4.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69286635) is N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BYSRJIZIRWFBII-QIJUGHKUSA-N. The full InChI is InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69286635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).