2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C19H20F6N2O2 — CID 139365004

IUPAC2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@@H](C1CCN(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C19H20F6N2O2/c1-11-15(17(28)29)13-4-2-3-5-14(13)27(11)16(19(23,24)25)12-6-8-26(9-7-12)10-18(20,21)22/h2-5,12,16H,6-10H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyORHXIEODUZBSGU-INIZCTEOSA-N
MW422.37 g/mol
LogP5.03
Rot. Bonds4

About 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 139365004) has the molecular formula C19H20F6N2O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
PubChem CID139365004
Molecular FormulaC19H20F6N2O2
Molecular Weight422.37 g/mol
Exact Mass422.14
IUPAC Name2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@@H](C1CCN(CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C19H20F6N2O2/c1-11-15(17(28)29)13-4-2-3-5-14(13)27(11)16(19(23,24)25)12-6-8-26(9-7-12)10-18(20,21)22/h2-5,12,16H,6-10H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyORHXIEODUZBSGU-INIZCTEOSA-N
XLogP5.03
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 118595826
ethane;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 145269781
N-[[4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 142589851
2-[3-[1-[1-[1-(2-fluoro-2-methylpropyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 159983906
1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid
CID 122458398
methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
CID 122458447
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-4-yl]ethanone
CID 116789445
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]amino]ethanone
CID 124849300
(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68575538
(2S)-2-amino-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanoic acid
CID 177277776
3-(3-benzoyl-2-methylindol-1-yl)butanal
CID 88732770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 139365004) is 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1[C@@H](C1CCN(CC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is ORHXIEODUZBSGU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F6N2O2/c1-11-15(17(28)29)13-4-2-3-5-14(13)27(11)16(19(23,24)25)12-6-8-26(9-7-12)10-18(20,21)22/h2-5,12,16H,6-10H2,1H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 422.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 139365004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).