3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide

C21H28ClFN4O2 — CID 177106134

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
SMILESCc1cc(CNC(=O)N(C2CC2)C2CCCN(C(=O)NC3CC3)C2)c(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O2/c1-13-9-14(19(23)10-18(13)22)11-24-20(28)27(16-6-7-16)17-3-2-8-26(12-17)21(29)25-15-4-5-15/h9-10,15-17H,2-8,11-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyCZGIBOAOPUAKDJ-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.80
Rot. Bonds5

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide

3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide (PubChem CID 177106134) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
PubChem CID177106134
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
SMILESCc1cc(CNC(=O)N(C2CC2)C2CCCN(C(=O)NC3CC3)C2)c(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O2/c1-13-9-14(19(23)10-18(13)22)11-24-20(28)27(16-6-7-16)17-3-2-8-26(12-17)21(29)25-15-4-5-15/h9-10,15-17H,2-8,11-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyCZGIBOAOPUAKDJ-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-[(3S)-oxolane-3-carbonyl]piperidin-3-yl]urea
CID 165119588
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1-methyl-2-oxopyrrolidine-3-carbonyl)piperidin-3-yl]methyl]urea
CID 174350074
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide?
The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide (CID 177106134) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide?
The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide is Cc1cc(CNC(=O)N(C2CC2)C2CCCN(C(=O)NC3CC3)C2)c(F)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide?
The InChIKey is CZGIBOAOPUAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2/c1-13-9-14(19(23)10-18(13)22)11-24-20(28)27(16-6-7-16)17-3-2-8-26(12-17)21(29)25-15-4-5-15/h9-10,15-17H,2-8,11-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide?
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide has a molecular weight of 422.93 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide is sourced from PubChem (CID 177106134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).