N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C13H12ClFN2O2 — CID 157294657

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1ccc(F)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C13H12ClFN2O2/c14-9-6-8(3-4-10(9)15)12(7-18)17-13(19)11-2-1-5-16-11/h1-6,12,16,18H,7H2,(H,17,19)
InChIKeyBBFBLBNNENNSNJ-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.27
Rot. Bonds4

About N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 157294657) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID157294657
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1ccc(F)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C13H12ClFN2O2/c14-9-6-8(3-4-10(9)15)12(7-18)17-13(19)11-2-1-5-16-11/h1-6,12,16,18H,7H2,(H,17,19)
InChIKeyBBFBLBNNENNSNJ-UHFFFAOYSA-N
XLogP2.27
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 147274817
N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 63184689
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide;ethane
CID 142863332
N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 159006341
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
(2R)-2-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)ethanol
CID 130642918
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879872
(3-chloro-4-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82874621
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
CID 169205888
CID 169205888
CID 169205976
CID 169205976

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 157294657) is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is O=C(NC(CO)c1ccc(F)c(Cl)c1)c1ccc[nH]1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BBFBLBNNENNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c14-9-6-8(3-4-10(9)15)12(7-18)17-13(19)11-2-1-5-16-11/h1-6,12,16,18H,7H2,(H,17,19).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 282.70 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 157294657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).