4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide

C14H20Cl2N2O2 — CID 65118932

IUPAC4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C14H20Cl2N2O2/c1-13(2)3-5-14(20,6-4-13)8-17-12(19)10-7-9(15)11(16)18-10/h7,18,20H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyJXWTVJWFMVTKBV-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.38
Rot. Bonds3

About 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 65118932) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID65118932
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C14H20Cl2N2O2/c1-13(2)3-5-14(20,6-4-13)8-17-12(19)10-7-9(15)11(16)18-10/h7,18,20H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyJXWTVJWFMVTKBV-UHFFFAOYSA-N
XLogP3.38
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 65119424
5-chloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]pyrazine-2-carboxamide
CID 107372076
5-chloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]furan-2-carboxamide
CID 65119319
2-chloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]furan-3-carboxamide
CID 106686929
2-hydroxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119121
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119615
4,5-dichloro-N-(2-sulfamoylethyl)-1H-pyrrole-2-carboxamide
CID 61131054
3,4-difluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119123
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-propylurea
CID 65121622
N-(2-amino-2-ethylbutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81484379
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 78836902
2-amino-5-hydroxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 107075481

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide (CID 65118932) is 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide is CC1(C)CCC(O)(CNC(=O)c2cc(Cl)c(Cl)[nH]2)CC1.
What is the InChIKey of 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JXWTVJWFMVTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-13(2)3-5-14(20,6-4-13)8-17-12(19)10-7-9(15)11(16)18-10/h7,18,20H,3-6,8H2,1-2H3,(H,17,19).
What are the key properties of 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 319.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 65118932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).