1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

C18H23ClF3N3O — CID 146136430

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESO=C(NCCC1CC1(F)F)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H23ClF3N3O/c19-16-8-14(20)4-3-12(16)10-25-7-1-2-15(11-25)24-17(26)23-6-5-13-9-18(13,21)22/h3-4,8,13,15H,1-2,5-7,9-11H2,(H2,23,24,26)
InChIKeyJPCCMNMZQPDFFF-UHFFFAOYSA-N
MW389.85 g/mol
LogP3.79
Rot. Bonds6

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (PubChem CID 146136430) has the molecular formula C18H23ClF3N3O and a molecular weight of 389.85 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
PubChem CID146136430
Molecular FormulaC18H23ClF3N3O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESO=C(NCCC1CC1(F)F)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H23ClF3N3O/c19-16-8-14(20)4-3-12(16)10-25-7-1-2-15(11-25)24-17(26)23-6-5-13-9-18(13,21)22/h3-4,8,13,15H,1-2,5-7,9-11H2,(H2,23,24,26)
InChIKeyJPCCMNMZQPDFFF-UHFFFAOYSA-N
XLogP3.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea with MolForge

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111116918
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 119884082
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
CID 86937585
(2S,5R)-5-(aminomethyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
CID 119884077
6-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122053759
6-chloro-4-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidine-2,4,5-triamine
CID 154877268
N-(2-aminoethyl)-1-[(2-chloro-4-fluorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916869
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119884069
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetamide
CID 86936262

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (CID 146136430) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is O=C(NCCC1CC1(F)F)NC1CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The InChIKey is JPCCMNMZQPDFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O/c19-16-8-14(20)4-3-12(16)10-25-7-1-2-15(11-25)24-17(26)23-6-5-13-9-18(13,21)22/h3-4,8,13,15H,1-2,5-7,9-11H2,(H2,23,24,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea has a molecular weight of 389.85 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is sourced from PubChem (CID 146136430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).