4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid

C31H34F2N4O4 — CID 141186282

IUPAC4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(C(=O)N3CCC(F)(F)CC3)cc3cc(C(=O)N4CCN(C5CCCC5)CC4)ccc32)cc1
InChIInChI=1S/C31H34F2N4O4/c32-31(33)11-13-35(14-12-31)29(39)27-20-23-19-22(28(38)36-17-15-34(16-18-36)24-3-1-2-4-24)7-10-26(23)37(27)25-8-5-21(6-9-25)30(40)41/h5-10,19-20,24H,1-4,11-18H2,(H,40,41)
InChIKeyPUOIHPHTYINWCP-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.90
Rot. Bonds5

About 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid

4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid (PubChem CID 141186282) has the molecular formula C31H34F2N4O4 and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid
PubChem CID141186282
Molecular FormulaC31H34F2N4O4
Molecular Weight564.63 g/mol
Exact Mass564.25
IUPAC Name4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(C(=O)N3CCC(F)(F)CC3)cc3cc(C(=O)N4CCN(C5CCCC5)CC4)ccc32)cc1
InChIInChI=1S/C31H34F2N4O4/c32-31(33)11-13-35(14-12-31)29(39)27-20-23-19-22(28(38)36-17-15-34(16-18-36)24-3-1-2-4-24)7-10-26(23)37(27)25-8-5-21(6-9-25)30(40)41/h5-10,19-20,24H,1-4,11-18H2,(H,40,41)
InChIKeyPUOIHPHTYINWCP-UHFFFAOYSA-N
XLogP4.90
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid with MolForge

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Related Compounds

2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile
CID 68681916
(4-cyclobutylpiperazin-1-yl)-[1-(cyclopropylmethyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]methanone
CID 68682983
[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 68682524
[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68682745
3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile
CID 174565325
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[2-(4,4-difluoropiperidine-1-carbonyl)-1-propan-2-ylindol-5-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 68683672
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
(4,4-difluoropiperidin-1-yl)-[5-hydroxy-1-(2,2,2-trifluoroethyl)indol-2-yl]methanone
CID 67526963

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid (CID 141186282) is 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2c(C(=O)N3CCC(F)(F)CC3)cc3cc(C(=O)N4CCN(C5CCCC5)CC4)ccc32)cc1.
What is the InChIKey of 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid?
The InChIKey is PUOIHPHTYINWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4/c32-31(33)11-13-35(14-12-31)29(39)27-20-23-19-22(28(38)36-17-15-34(16-18-36)24-3-1-2-4-24)7-10-26(23)37(27)25-8-5-21(6-9-25)30(40)41/h5-10,19-20,24H,1-4,11-18H2,(H,40,41).
What are the key properties of 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid?
4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid has a molecular weight of 564.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 141186282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).