(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C22H21F3N2O — CID 97075306

IUPAC(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1c(-c2ccccc2)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c2ccccc21
InChIInChI=1S/C22H21F3N2O/c1-26-18-12-6-5-11-17(18)19(20(26)15-8-3-2-4-9-15)21(28)27-13-7-10-16(14-27)22(23,24)25/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3/t16-/m0/s1
InChIKeyKLPMCXBMZCKXNB-INIZCTEOSA-N
MW386.42 g/mol
LogP5.26
Rot. Bonds2

About (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 97075306) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID97075306
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1c(-c2ccccc2)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c2ccccc21
InChIInChI=1S/C22H21F3N2O/c1-26-18-12-6-5-11-17(18)19(20(26)15-8-3-2-4-9-15)21(28)27-13-7-10-16(14-27)22(23,24)25/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3/t16-/m0/s1
InChIKeyKLPMCXBMZCKXNB-INIZCTEOSA-N
XLogP5.26
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 97075306) is (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is Cn1c(-c2ccccc2)c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c2ccccc21.
What is the InChIKey of (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is KLPMCXBMZCKXNB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-26-18-12-6-5-11-17(18)19(20(26)15-8-3-2-4-9-15)21(28)27-13-7-10-16(14-27)22(23,24)25/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
(1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 386.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-phenylindol-3-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97075306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).