1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C16H23F5N4O2 — CID 166292683

IUPAC1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1nn(CC(F)(F)F)cc1NC(=O)NCC(C)(O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F5N4O2/c1-10-12(7-25(24-10)9-16(19,20)21)23-13(26)22-8-14(2,27)11-3-5-15(17,18)6-4-11/h7,11,27H,3-6,8-9H2,1-2H3,(H2,22,23,26)
InChIKeyUTLWRIIUKJPXLI-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 166292683) has the molecular formula C16H23F5N4O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID166292683
Molecular FormulaC16H23F5N4O2
Molecular Weight398.38 g/mol
Exact Mass398.17
IUPAC Name1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1nn(CC(F)(F)F)cc1NC(=O)NCC(C)(O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F5N4O2/c1-10-12(7-25(24-10)9-16(19,20)21)23-13(26)22-8-14(2,27)11-3-5-15(17,18)6-4-11/h7,11,27H,3-6,8-9H2,1-2H3,(H2,22,23,26)
InChIKeyUTLWRIIUKJPXLI-UHFFFAOYSA-N
XLogP3.45
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopropyl-2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90499492
ethane;4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbonitrile
CID 169218001
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole
CID 175828652
N-(2-cyclopropyl-2-hydroxypropyl)cyclobutanecarboxamide
CID 90499246
5-bromo-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 150032313
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 103860797
N-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 139007597
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-methyltriazole-4-carboxamide
CID 99873884
4-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 102806619
1-(cyclobutylmethyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 146129965
3-methyl-1-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167868
(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 154848781

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 166292683) is 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is Cc1nn(CC(F)(F)F)cc1NC(=O)NCC(C)(O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is UTLWRIIUKJPXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5N4O2/c1-10-12(7-25(24-10)9-16(19,20)21)23-13(26)22-8-14(2,27)11-3-5-15(17,18)6-4-11/h7,11,27H,3-6,8-9H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 398.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 166292683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).