4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide

C17H18ClFN2O2 — CID 90102322

IUPAC4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIInChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2
InChIKeyKBOLJXXSZPFTPG-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.96
Rot. Bonds5

About 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide

4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 90102322) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID90102322
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIInChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2
InChIKeyKBOLJXXSZPFTPG-UHFFFAOYSA-N
XLogP3.96
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide (CID 90102322) is 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide is O=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1.
What is the InChIKey of 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KBOLJXXSZPFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2.
What are the key properties of 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 336.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).