cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea

C26H35F2N3O5 — CID 167456545

IUPACcyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea
SMILESCOCc1ccc(NC(=O)Nc2ccccc2C(C)C)c(OCC(F)F)n1.O=C(O)C1CCCCC1
InChIInChI=1S/C19H23F2N3O3.C7H12O2/c1-12(2)14-6-4-5-7-15(14)23-19(25)24-16-9-8-13(10-26-3)22-18(16)27-11-17(20)21;8-7(9)6-4-2-1-3-5-6/h4-9,12,17H,10-11H2,1-3H3,(H2,23,24,25);6H,1-5H2,(H,8,9)
InChIKeyHSJJNNUAIXSNAS-UHFFFAOYSA-N
MW507.58 g/mol
LogP6.29
Rot. Bonds9

About cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea

cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 167456545) has the molecular formula C26H35F2N3O5 and a molecular weight of 507.58 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea
PubChem CID167456545
Molecular FormulaC26H35F2N3O5
Molecular Weight507.58 g/mol
Exact Mass507.25
IUPAC Namecyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea
SMILESCOCc1ccc(NC(=O)Nc2ccccc2C(C)C)c(OCC(F)F)n1.O=C(O)C1CCCCC1
InChIInChI=1S/C19H23F2N3O3.C7H12O2/c1-12(2)14-6-4-5-7-15(14)23-19(25)24-16-9-8-13(10-26-3)22-18(16)27-11-17(20)21;8-7(9)6-4-2-1-3-5-6/h4-9,12,17H,10-11H2,1-3H3,(H2,23,24,25);6H,1-5H2,(H,8,9)
InChIKeyHSJJNNUAIXSNAS-UHFFFAOYSA-N
XLogP6.29
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexanecarboxylic acid;1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457259
4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid
CID 167456528
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086897
4-[(2-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788003
1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457260
1-[2-(2-fluoroethoxy)-6-methoxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea;pentane
CID 167456640
2-(cyclohexanecarbonylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 1287138
1-[2,6-di(propan-2-yloxy)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea
CID 167456812
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
3-(cycloheptylamino)-N-(2-propan-2-ylphenyl)propanamide
CID 109031581
2-methoxy-N-(2-propan-2-ylphenyl)propanamide
CID 86811936

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea (CID 167456545) is cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea is COCc1ccc(NC(=O)Nc2ccccc2C(C)C)c(OCC(F)F)n1.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is HSJJNNUAIXSNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3.C7H12O2/c1-12(2)14-6-4-5-7-15(14)23-19(25)24-16-9-8-13(10-26-3)22-18(16)27-11-17(20)21;8-7(9)6-4-2-1-3-5-6/h4-9,12,17H,10-11H2,1-3H3,(H2,23,24,25);6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea?
cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 507.58 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;1-[2-(2,2-difluoroethoxy)-6-(methoxymethyl)-3-pyridinyl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167456545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).