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

C18H18Cl2F2N4O — CID 134359560

IUPAC1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C18H18Cl2F2N4O/c19-11-8-23-9-12(20)17(11)25-15-3-1-2-4-16(15)26-18(27)24-10-5-6-13(21)14(22)7-10/h5-9,15-16H,1-4H2,(H,23,25)(H2,24,26,27)/t15-,16-/m1/s1
InChIKeyIRQBDFCUAZJCGE-HZPDHXFCSA-N
MW415.27 g/mol
LogP5.21
Rot. Bonds4

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

1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea (PubChem CID 134359560) has the molecular formula C18H18Cl2F2N4O and a molecular weight of 415.27 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea
PubChem CID134359560
Molecular FormulaC18H18Cl2F2N4O
Molecular Weight415.27 g/mol
Exact Mass414.08
IUPAC Name1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl
InChIInChI=1S/C18H18Cl2F2N4O/c19-11-8-23-9-12(20)17(11)25-15-3-1-2-4-16(15)26-18(27)24-10-5-6-13(21)14(22)7-10/h5-9,15-16H,1-4H2,(H,23,25)(H2,24,26,27)/t15-,16-/m1/s1
InChIKeyIRQBDFCUAZJCGE-HZPDHXFCSA-N
XLogP5.21
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.27
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)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-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 175170753
1-[(1R,2R)-2-aminocyclohexyl]-3-(3,4-dichlorophenyl)urea
CID 93452783
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014820
1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
CID 134359756
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836
1-cyclohexyl-3-[4-(3,4-difluoroanilino)phenyl]urea
CID 112990296
1-(3-chloro-4-methylphenyl)-3-(2-methylpiperidin-3-yl)urea
CID 114695150
1-(4-chlorophenyl)-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 40546318
N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 98303138
1-(2-hydroxycyclohexyl)-3-(3,4,5-trifluorophenyl)urea
CID 111459001

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea (CID 134359560) is 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1)N[C@@H]1CCCC[C@H]1Nc1c(Cl)cncc1Cl.
What is the InChIKey of 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is IRQBDFCUAZJCGE-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18Cl2F2N4O/c19-11-8-23-9-12(20)17(11)25-15-3-1-2-4-16(15)26-18(27)24-10-5-6-13(21)14(22)7-10/h5-9,15-16H,1-4H2,(H,23,25)(H2,24,26,27)/t15-,16-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea?
1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 415.27 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 134359560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).