1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea

C18H25ClFN3O — CID 125445097

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
SMILESCCN1CCC[C@H](NC(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1
InChIInChI=1S/C18H25ClFN3O/c1-2-22-10-4-5-13(11-22)21-18(24)23(14-8-9-14)12-15-16(19)6-3-7-17(15)20/h3,6-7,13-14H,2,4-5,8-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyCJYSOGIAMCEQEP-ZDUSSCGKSA-N
MW353.87 g/mol
LogP3.64
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea

1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea (PubChem CID 125445097) has the molecular formula C18H25ClFN3O and a molecular weight of 353.87 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
PubChem CID125445097
Molecular FormulaC18H25ClFN3O
Molecular Weight353.87 g/mol
Exact Mass353.17
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
SMILESCCN1CCC[C@H](NC(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1
InChIInChI=1S/C18H25ClFN3O/c1-2-22-10-4-5-13(11-22)21-18(24)23(14-8-9-14)12-15-16(19)6-3-7-17(15)20/h3,6-7,13-14H,2,4-5,8-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyCJYSOGIAMCEQEP-ZDUSSCGKSA-N
XLogP3.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919099
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
2-amino-6-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 55244136
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
2-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 65230216
4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
CID 122568629
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126445534
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea (CID 125445097) is 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea is CCN1CCC[C@H](NC(=O)N(Cc2c(F)cccc2Cl)C2CC2)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The InChIKey is CJYSOGIAMCEQEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClFN3O/c1-2-22-10-4-5-13(11-22)21-18(24)23(14-8-9-14)12-15-16(19)6-3-7-17(15)20/h3,6-7,13-14H,2,4-5,8-12H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea?
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea has a molecular weight of 353.87 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea is sourced from PubChem (CID 125445097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).