N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide

C25H38F3N3O2 — CID 69285443

IUPACN-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCCCC1CC(N(C)C(C)C)CCC1NC(=O)[C@@H](C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3N3O2/c1-6-7-9-18-15-21(31(5)16(2)3)12-13-22(18)30-23(32)17(4)29-24(33)19-10-8-11-20(14-19)25(26,27)28/h8,10-11,14,16-18,21-22H,6-7,9,12-13,15H2,1-5H3,(H,29,33)(H,30,32)/t17-,18?,21?,22?/m1/s1
InChIKeyKPMXTPGHSAGTMS-ZZKLQANYSA-N
MW469.59 g/mol
LogP5.01
Rot. Bonds9

About N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide

N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 69285443) has the molecular formula C25H38F3N3O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID69285443
Molecular FormulaC25H38F3N3O2
Molecular Weight469.59 g/mol
Exact Mass469.29
IUPAC NameN-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCCCC1CC(N(C)C(C)C)CCC1NC(=O)[C@@H](C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3N3O2/c1-6-7-9-18-15-21(31(5)16(2)3)12-13-22(18)30-23(32)17(4)29-24(33)19-10-8-11-20(14-19)25(26,27)28/h8,10-11,14,16-18,21-22H,6-7,9,12-13,15H2,1-5H3,(H,29,33)(H,30,32)/t17-,18?,21?,22?/m1/s1
InChIKeyKPMXTPGHSAGTMS-ZZKLQANYSA-N
XLogP5.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285673
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
CID 69284557
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68765937
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
2-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methyl]morpholine-4-carboxylic acid
CID 69286620
N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68765647
N-[2-[[(1S,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286701

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide (CID 69285443) is N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide is CCCCC1CC(N(C)C(C)C)CCC1NC(=O)[C@@H](C)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KPMXTPGHSAGTMS-ZZKLQANYSA-N. The full InChI is InChI=1S/C25H38F3N3O2/c1-6-7-9-18-15-21(31(5)16(2)3)12-13-22(18)30-23(32)17(4)29-24(33)19-10-8-11-20(14-19)25(26,27)28/h8,10-11,14,16-18,21-22H,6-7,9,12-13,15H2,1-5H3,(H,29,33)(H,30,32)/t17-,18?,21?,22?/m1/s1.
What are the key properties of N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).