1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea

C21H29F2N3O2 — CID 1444577

IUPAC1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1
InChIInChI=1S/C21H29F2N3O2/c1-14-10-15(2)13-26(12-14)19(27)21(8-4-3-5-9-21)25-20(28)24-18-7-6-16(22)11-17(18)23/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+
InChIKeyBPXSPJWBFHJQIQ-GASCZTMLSA-N
MW393.48 g/mol
LogP4.29
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea

1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea (PubChem CID 1444577) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea
PubChem CID1444577
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1
InChIInChI=1S/C21H29F2N3O2/c1-14-10-15(2)13-26(12-14)19(27)21(8-4-3-5-9-21)25-20(28)24-18-7-6-16(22)11-17(18)23/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+
InChIKeyBPXSPJWBFHJQIQ-GASCZTMLSA-N
XLogP4.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea with MolForge

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Related Compounds

1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
1-(2,4-difluorophenyl)-3-(1-ethynylcyclohexyl)urea
CID 3719887
N-(2,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17282582
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-(2,4-difluorophenyl)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]urea
CID 27235394
1-[(1-aminocyclohexyl)methyl]-3-(2,4-difluorophenyl)urea
CID 61298666
1-(2,4-difluorophenyl)-3-(4-methylpiperidin-4-yl)urea
CID 114696666
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
N-(2,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4824448

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea (CID 1444577) is 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea is C[C@@H]1C[C@H](C)CN(C(=O)C2(NC(=O)Nc3ccc(F)cc3F)CCCCC2)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea?
The InChIKey is BPXSPJWBFHJQIQ-GASCZTMLSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-14-10-15(2)13-26(12-14)19(27)21(8-4-3-5-9-21)25-20(28)24-18-7-6-16(22)11-17(18)23/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3,(H2,24,25,28)/t14-,15+.
What are the key properties of 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea?
1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea has a molecular weight of 393.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[1-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]urea is sourced from PubChem (CID 1444577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).