1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea

C24H37FN4O2 — CID 10113681

IUPAC1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
SMILESCN(C)CCNC(=O)N[C@@H]1CCCC[C@H]1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H37FN4O2/c1-28(2)15-13-26-24(31)27-22-8-4-3-7-21(22)23(30)29-14-5-6-19(17-29)16-18-9-11-20(25)12-10-18/h9-12,19,21-22H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t19-,21+,22+/m0/s1
InChIKeyGKXXMCZOZOIGEP-KSEOMHKRSA-N
MW432.58 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea

1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea (PubChem CID 10113681) has the molecular formula C24H37FN4O2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
PubChem CID10113681
Molecular FormulaC24H37FN4O2
Molecular Weight432.58 g/mol
Exact Mass432.29
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
SMILESCN(C)CCNC(=O)N[C@@H]1CCCC[C@H]1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H37FN4O2/c1-28(2)15-13-26-24(31)27-22-8-4-3-7-21(22)23(30)29-14-5-6-19(17-29)16-18-9-11-20(25)12-10-18/h9-12,19,21-22H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t19-,21+,22+/m0/s1
InChIKeyGKXXMCZOZOIGEP-KSEOMHKRSA-N
XLogP3.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea with MolForge

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Related Compounds

benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
CID 23590709
[(1R,2R)-2-aminocyclohexyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59102662
1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 91399678
2-(dimethylamino)-1-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95549011
(1-aminocyclopropyl)-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59084329
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166224707
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-4-hydroxypiperidine-1-carboxamide
CID 122145910
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
(3S)-N-cyclopropyl-3-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 94384032
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
(3S)-N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 97444795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea (CID 10113681) is 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea is CN(C)CCNC(=O)N[C@@H]1CCCC[C@H]1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The InChIKey is GKXXMCZOZOIGEP-KSEOMHKRSA-N. The full InChI is InChI=1S/C24H37FN4O2/c1-28(2)15-13-26-24(31)27-22-8-4-3-7-21(22)23(30)29-14-5-6-19(17-29)16-18-9-11-20(25)12-10-18/h9-12,19,21-22H,3-8,13-17H2,1-2H3,(H2,26,27,31)/t19-,21+,22+/m0/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea has a molecular weight of 432.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea is sourced from PubChem (CID 10113681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).