1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea

C18H19Cl3N4O — CID 175170753

IUPAC1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C18H19Cl3N4O/c19-11-4-3-5-12(8-11)23-18(26)25-16-7-2-1-6-15(16)24-17-13(20)9-22-10-14(17)21/h3-5,8-10,15-16H,1-2,6-7H2,(H,22,24)(H2,23,25,26)/t15-,16+/m1/s1
InChIKeyABYUIDYTZOBLCS-CVEARBPZSA-N
MW413.74 g/mol
LogP5.59
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea

1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea (PubChem CID 175170753) has the molecular formula C18H19Cl3N4O and a molecular weight of 413.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
PubChem CID175170753
Molecular FormulaC18H19Cl3N4O
Molecular Weight413.74 g/mol
Exact Mass412.06
IUPAC Name1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C18H19Cl3N4O/c19-11-4-3-5-12(8-11)23-18(26)25-16-7-2-1-6-15(16)24-17-13(20)9-22-10-14(17)21/h3-5,8-10,15-16H,1-2,6-7H2,(H,22,24)(H2,23,25,26)/t15-,16+/m1/s1
InChIKeyABYUIDYTZOBLCS-CVEARBPZSA-N
XLogP5.59
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.74
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 134359666
1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea
CID 134359560
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-chlorophenyl)-3-(2,3-dimethylcyclohexyl)urea
CID 4064098
(3R)-N-(3-chlorophenyl)-3-[(3,5-dichloro-4-pyridinyl)amino]piperidine-1-carboxamide
CID 134359779
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
CID 55152530
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
3-N-(3-chlorophenyl)-5-N-cyclopentylpyridine-3,5-dicarboxamide
CID 109102765
3-N-(3-chlorophenyl)-5-N-cyclohexylpyridine-3,5-dicarboxamide
CID 109103090
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea (CID 175170753) is 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea is O=C(Nc1cccc(Cl)c1)N[C@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea?
The InChIKey is ABYUIDYTZOBLCS-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19Cl3N4O/c19-11-4-3-5-12(8-11)23-18(26)25-16-7-2-1-6-15(16)24-17-13(20)9-22-10-14(17)21/h3-5,8-10,15-16H,1-2,6-7H2,(H,22,24)(H2,23,25,26)/t15-,16+/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea?
1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea has a molecular weight of 413.74 g/mol, XLogP of 5.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea is sourced from PubChem (CID 175170753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).