3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide

C15H20ClFN2O2 — CID 123532526

IUPAC3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(C2(O)CCC2)c[nH]1)C1CCC(F)C(Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c16-11-6-9(2-3-12(11)17)14(20)19-13-7-10(8-18-13)15(21)4-1-5-15/h7-9,11-12,18,21H,1-6H2,(H,19,20)
InChIKeyAJKRKVSAWSVCKZ-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.07
Rot. Bonds3

About 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide

3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide (PubChem CID 123532526) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide
PubChem CID123532526
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(C2(O)CCC2)c[nH]1)C1CCC(F)C(Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c16-11-6-9(2-3-12(11)17)14(20)19-13-7-10(8-18-13)15(21)4-1-5-15/h7-9,11-12,18,21H,1-6H2,(H,19,20)
InChIKeyAJKRKVSAWSVCKZ-UHFFFAOYSA-N
XLogP3.07
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone
CID 134372302
N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropanecarboxamide
CID 47137245
3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclohexane-1-carboxamide
CID 75512208
N-[1-(4-fluorophenyl)cyclobutyl]cyclopropanecarboxamide
CID 47408173
N-(5-chloropyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 107595812
1-[4-(cyclopropanecarbonylamino)phenyl]cyclobutane-1-carboxylic acid
CID 90488138
N-[5-(1-hydroxycyclohexyl)-1,3-thiazol-2-yl]-2-oxopiperidine-4-carboxamide
CID 167976829
1-N,3-N-bis(4-chloro-2-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 60594428
N-(3-formamidophenyl)cyclopropanecarboxamide
CID 64991224
N-(2,6-dichloro-4-fluorophenyl)cyclopropanecarboxamide
CID 82889777
N-(4-oxo-1H-pyridin-2-yl)oxolane-3-carboxamide
CID 155499095
N-[[1-(4-fluorophenyl)cyclobutyl]methyl]piperidine-4-carboxamide
CID 119310492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide (CID 123532526) is 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide is O=C(Nc1cc(C2(O)CCC2)c[nH]1)C1CCC(F)C(Cl)C1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is AJKRKVSAWSVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c16-11-6-9(2-3-12(11)17)14(20)19-13-7-10(8-18-13)15(21)4-1-5-15/h7-9,11-12,18,21H,1-6H2,(H,19,20).
What are the key properties of 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide?
3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 314.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123532526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).