1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide

C32H30F3N3O2 — CID 140901221

IUPAC1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCn1c(CC2(C(N)=O)CC2)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C32H30F3N3O2/c1-37-26(19-31(10-11-31)30(36)40)17-24-16-23(18-27(28(24)37)21-6-8-25(33)9-7-21)20-2-4-22(5-3-20)29(39)38-14-12-32(34,35)13-15-38/h2-9,16-18H,10-15,19H2,1H3,(H2,36,40)
InChIKeyRFEGOEAKVXFUHE-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.33
Rot. Bonds6

About 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide

1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 140901221) has the molecular formula C32H30F3N3O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID140901221
Molecular FormulaC32H30F3N3O2
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Name1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCn1c(CC2(C(N)=O)CC2)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C32H30F3N3O2/c1-37-26(19-31(10-11-31)30(36)40)17-24-16-23(18-27(28(24)37)21-6-8-25(33)9-7-21)20-2-4-22(5-3-20)29(39)38-14-12-32(34,35)13-15-38/h2-9,16-18H,10-15,19H2,1H3,(H2,36,40)
InChIKeyRFEGOEAKVXFUHE-UHFFFAOYSA-N
XLogP6.33
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
CID 126601671
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611327
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 130176925
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5,6-dimethyl-1H-pyridin-2-one
CID 122559227
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 163364011

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide (CID 140901221) is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide is Cn1c(CC2(C(N)=O)CC2)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21.
What is the InChIKey of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is RFEGOEAKVXFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O2/c1-37-26(19-31(10-11-31)30(36)40)17-24-16-23(18-27(28(24)37)21-6-8-25(33)9-7-21)20-2-4-22(5-3-20)29(39)38-14-12-32(34,35)13-15-38/h2-9,16-18H,10-15,19H2,1H3,(H2,36,40).
What are the key properties of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140901221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).