1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide

C21H20ClF2N3O — CID 126674019

IUPAC1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccc(Cl)cc2)c2cccc(F)c12
InChIInChI=1S/C21H20ClF2N3O/c22-14-6-4-13(5-7-14)11-27-12-15(20-16(23)2-1-3-19(20)27)21(28)26-18-8-9-25-10-17(18)24/h1-7,12,17-18,25H,8-11H2,(H,26,28)
InChIKeyKPWBVXYOSPJZGY-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.91
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide

1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (PubChem CID 126674019) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
PubChem CID126674019
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccc(Cl)cc2)c2cccc(F)c12
InChIInChI=1S/C21H20ClF2N3O/c22-14-6-4-13(5-7-14)11-27-12-15(20-16(23)2-1-3-19(20)27)21(28)26-18-8-9-25-10-17(18)24/h1-7,12,17-18,25H,8-11H2,(H,26,28)
InChIKeyKPWBVXYOSPJZGY-UHFFFAOYSA-N
XLogP3.91
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (CID 126674019) is 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is O=C(NC1CCNCC1F)c1cn(Cc2ccc(Cl)cc2)c2cccc(F)c12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The InChIKey is KPWBVXYOSPJZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c22-14-6-4-13(5-7-14)11-27-12-15(20-16(23)2-1-3-19(20)27)21(28)26-18-8-9-25-10-17(18)24/h1-7,12,17-18,25H,8-11H2,(H,26,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide has a molecular weight of 403.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is sourced from PubChem (CID 126674019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).