1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea

C21H24ClF3N4O — CID 71140322

IUPAC1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC1CCC(NCc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H24ClF3N4O/c22-19-8-3-16(21(23,24)25)10-15(19)13-27-17-4-6-18(7-5-17)29-20(30)28-12-14-2-1-9-26-11-14/h1-3,8-11,17-18,27H,4-7,12-13H2,(H2,28,29,30)
InChIKeyDYZNIHHTLMHXQV-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71140322) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID71140322
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC1CCC(NCc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H24ClF3N4O/c22-19-8-3-16(21(23,24)25)10-15(19)13-27-17-4-6-18(7-5-17)29-20(30)28-12-14-2-1-9-26-11-14/h1-3,8-11,17-18,27H,4-7,12-13H2,(H2,28,29,30)
InChIKeyDYZNIHHTLMHXQV-UHFFFAOYSA-N
XLogP4.65
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
1-[4-[[(2-chlorophenyl)methylsulfinylamino]methyl]cyclohexyl]-3-(pyridin-3-ylmethyl)urea;hydrate
CID 157058957
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
1-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 97006096
2-cyclohexyl-N-[4-(pyridin-3-ylmethylamino)cyclohexyl]acetamide
CID 169215534
N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 67148430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea (CID 71140322) is 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)NC1CCC(NCc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DYZNIHHTLMHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c22-19-8-3-16(21(23,24)25)10-15(19)13-27-17-4-6-18(7-5-17)29-20(30)28-12-14-2-1-9-26-11-14/h1-3,8-11,17-18,27H,4-7,12-13H2,(H2,28,29,30).
What are the key properties of 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 440.90 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71140322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).