3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea

C16H23ClFN3O — CID 95972892

IUPAC3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea
SMILESCCN1CC[C@H](N(C)C(=O)Nc2ccc(Cl)cc2F)C[C@@H]1C
InChIInChI=1S/C16H23ClFN3O/c1-4-21-8-7-13(9-11(21)2)20(3)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10-11,13H,4,7-9H2,1-3H3,(H,19,22)/t11-,13-/m0/s1
InChIKeyMNPAUIWVVPKAOQ-AAEUAGOBSA-N
MW327.83 g/mol
LogP3.82
Rot. Bonds3

About 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea

3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea (PubChem CID 95972892) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea
PubChem CID95972892
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea
SMILESCCN1CC[C@H](N(C)C(=O)Nc2ccc(Cl)cc2F)C[C@@H]1C
InChIInChI=1S/C16H23ClFN3O/c1-4-21-8-7-13(9-11(21)2)20(3)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10-11,13H,4,7-9H2,1-3H3,(H,19,22)/t11-,13-/m0/s1
InChIKeyMNPAUIWVVPKAOQ-AAEUAGOBSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea with MolForge

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Related Compounds

1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methyl-3-quinolin-8-ylurea
CID 95784277
4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265530
5-chloro-2-[[cyclohexyl(methyl)carbamoyl]amino]benzoic acid
CID 61189598
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583329
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-methylurea
CID 4200063
(2S,6S)-N-(4-chloro-2-fluorophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 29056416
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 61233157
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-1-(4-hydroxybutyl)urea
CID 111754289
1-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-1-methyl-3-pyridin-4-ylurea
CID 95632987
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea (CID 95972892) is 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea is CCN1CC[C@H](N(C)C(=O)Nc2ccc(Cl)cc2F)C[C@@H]1C.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea?
The InChIKey is MNPAUIWVVPKAOQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c1-4-21-8-7-13(9-11(21)2)20(3)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10-11,13H,4,7-9H2,1-3H3,(H,19,22)/t11-,13-/m0/s1.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea?
3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea has a molecular weight of 327.83 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-[(2S,4S)-1-ethyl-2-methylpiperidin-4-yl]-1-methylurea is sourced from PubChem (CID 95972892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).