1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide

C21H19F4N3O — CID 135312849

IUPAC1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12
InChIInChI=1S/C21H19F4N3O/c22-14-5-4-12(8-16(14)24)10-28-11-13(20-15(23)2-1-3-19(20)28)21(29)27-18-6-7-26-9-17(18)25/h1-5,8,11,17-18,26H,6-7,9-10H2,(H,27,29)/t17-,18+/m1/s1
InChIKeyOUNGYCWGOWMIRK-MSOLQXFVSA-N
MW405.40 g/mol
LogP3.54
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide (PubChem CID 135312849) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
PubChem CID135312849
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12
InChIInChI=1S/C21H19F4N3O/c22-14-5-4-12(8-16(14)24)10-28-11-13(20-15(23)2-1-3-19(20)28)21(29)27-18-6-7-26-9-17(18)25/h1-5,8,11,17-18,26H,6-7,9-10H2,(H,27,29)/t17-,18+/m1/s1
InChIKeyOUNGYCWGOWMIRK-MSOLQXFVSA-N
XLogP3.54
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide with MolForge

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Related Compounds

4-fluoro-1-[(4-fluorophenyl)methyl]-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 126674071
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
CID 135312825
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312824
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674049
4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674105
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 126674029
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
N-cycloheptyl-4-fluoro-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 159266559

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide (CID 135312849) is 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide is O=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The InChIKey is OUNGYCWGOWMIRK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H19F4N3O/c22-14-5-4-12(8-16(14)24)10-28-11-13(20-15(23)2-1-3-19(20)28)21(29)27-18-6-7-26-9-17(18)25/h1-5,8,11,17-18,26H,6-7,9-10H2,(H,27,29)/t17-,18+/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide has a molecular weight of 405.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 135312849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).