2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid

C27H27F3N2O4 — CID 87944839

IUPAC2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid
SMILESCCCCc1cc2cc(C(=O)O)ccn2c1C(=O)c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27F3N2O4/c1-2-3-4-20-15-22-16-21(25(34)35)11-14-32(22)23(20)24(33)19-7-5-17(6-8-19)18-9-12-31(13-10-18)26(36)27(28,29)30/h5-8,11,14-16,18H,2-4,9-10,12-13H2,1H3,(H,34,35)
InChIKeyMPKKITOETLOMKV-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.48
Rot. Bonds7

About 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid

2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid (PubChem CID 87944839) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid
PubChem CID87944839
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid
SMILESCCCCc1cc2cc(C(=O)O)ccn2c1C(=O)c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27F3N2O4/c1-2-3-4-20-15-22-16-21(25(34)35)11-14-32(22)23(20)24(33)19-7-5-17(6-8-19)18-9-12-31(13-10-18)26(36)27(28,29)30/h5-8,11,14-16,18H,2-4,9-10,12-13H2,1H3,(H,34,35)
InChIKeyMPKKITOETLOMKV-UHFFFAOYSA-N
XLogP5.48
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid with MolForge

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Related Compounds

3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
CID 22077176
(2-butylindolizin-3-yl)-[4-[3-(dipropylamino)propyl]phenyl]methanone
CID 16733878
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone
CID 16734134
3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid
CID 126720250
methane;methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
CID 161476051
3-(1-ethylpiperidin-4-yl)imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117144961
2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-N-propan-2-yl-N-(2-propan-2-yloxyethyl)indolizine-7-carboxamide
CID 57334659
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
2,2,2-trifluoro-1-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethanone
CID 87872491
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid?
The IUPAC name of 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid (CID 87944839) is 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid?
The canonical SMILES for 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid is CCCCc1cc2cc(C(=O)O)ccn2c1C(=O)c1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid?
The InChIKey is MPKKITOETLOMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-2-3-4-20-15-22-16-21(25(34)35)11-14-32(22)23(20)24(33)19-7-5-17(6-8-19)18-9-12-31(13-10-18)26(36)27(28,29)30/h5-8,11,14-16,18H,2-4,9-10,12-13H2,1H3,(H,34,35).
What are the key properties of 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid?
2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 87944839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).