1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea

C25H30ClF3N4O — CID 71235640

IUPAC1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H30ClF3N4O/c26-18-9-11-19(12-10-18)31-24(34)32-23-6-2-1-5-22(23)30-20-4-3-15-33(16-20)21-13-7-17(8-14-21)25(27,28)29/h7-14,20,22-23,30H,1-6,15-16H2,(H2,31,32,34)/t20-,22+,23+/m0/s1
InChIKeyLHOGXSMCAQSFCJ-MDNUFGMLSA-N
MW494.99 g/mol
LogP6.05
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea

1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea (PubChem CID 71235640) has the molecular formula C25H30ClF3N4O and a molecular weight of 494.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
PubChem CID71235640
Molecular FormulaC25H30ClF3N4O
Molecular Weight494.99 g/mol
Exact Mass494.21
IUPAC Name1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H30ClF3N4O/c26-18-9-11-19(12-10-18)31-24(34)32-23-6-2-1-5-22(23)30-20-4-3-15-33(16-20)21-13-7-17(8-14-21)25(27,28)29/h7-14,20,22-23,30H,1-6,15-16H2,(H2,31,32,34)/t20-,22+,23+/m0/s1
InChIKeyLHOGXSMCAQSFCJ-MDNUFGMLSA-N
XLogP6.05
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
CID 123268230
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyridine-4-carboxylic acid
CID 78043391
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
(3S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 58585895
N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 71233152
phenyl-[3-[[(2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-2H-1,3-oxazol-5-yl]carbamic acid
CID 123142413
[(1R,2R)-2-[[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71226815
1-[(1R,2R)-2-[(1-benzylpiperidin-3-yl)amino]cyclohexyl]-3-phenylurea
CID 71235656
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
1-(4-chlorophenyl)-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 40546318
1-(2-aminocyclopentyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63251608
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea (CID 71235640) is 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea is O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?
The InChIKey is LHOGXSMCAQSFCJ-MDNUFGMLSA-N. The full InChI is InChI=1S/C25H30ClF3N4O/c26-18-9-11-19(12-10-18)31-24(34)32-23-6-2-1-5-22(23)30-20-4-3-15-33(16-20)21-13-7-17(8-14-21)25(27,28)29/h7-14,20,22-23,30H,1-6,15-16H2,(H2,31,32,34)/t20-,22+,23+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea?
1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea has a molecular weight of 494.99 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 71235640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).