2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H27ClF3N3O — CID 58317406

IUPAC2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCCC1=CC(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1
InChIInChI=1S/C22H27ClF3N3O/c1-2-3-15-10-20(28-13-15)27-12-14-4-7-17(8-5-14)29-21(30)18-11-16(22(24,25)26)6-9-19(18)23/h6,9-11,14,17H,2-5,7-8,12-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyUHXHUPCUSZGVHK-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.38
Rot. Bonds6

About 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317406) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317406
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Name2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCCC1=CC(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1
InChIInChI=1S/C22H27ClF3N3O/c1-2-3-15-10-20(28-13-15)27-12-14-4-7-17(8-5-14)29-21(30)18-11-16(22(24,25)26)6-9-19(18)23/h6,9-11,14,17H,2-5,7-8,12-13H2,1H3,(H,27,28)(H,29,30)
InChIKeyUHXHUPCUSZGVHK-UHFFFAOYSA-N
XLogP5.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
2-chloro-N-[4-[[(1-methylbenzimidazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186810
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186857
2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide
CID 158051604
[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
2-chloro-N-[4-[[(2-methyl-1H-indol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44814945
2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317364
fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
CID 87301295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317406) is 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCCC1=CC(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1.
What is the InChIKey of 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UHXHUPCUSZGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O/c1-2-3-15-10-20(28-13-15)27-12-14-4-7-17(8-5-14)29-21(30)18-11-16(22(24,25)26)6-9-19(18)23/h6,9-11,14,17H,2-5,7-8,12-13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 441.93 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).