2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

C31H29F3N2O3 — CID 11649493

IUPAC2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C31H29F3N2O3/c1-30(15-14-27-25(17-30)24-12-5-6-13-26(24)36(27)20-28(37)38)29(39)35(18-21-8-3-2-4-9-21)19-22-10-7-11-23(16-22)31(32,33)34/h2-13,16H,14-15,17-20H2,1H3,(H,37,38)
InChIKeyAXRZTWIGXQERNX-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.47
Rot. Bonds7

About 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (PubChem CID 11649493) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
PubChem CID11649493
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Name2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C31H29F3N2O3/c1-30(15-14-27-25(17-30)24-12-5-6-13-26(24)36(27)20-28(37)38)29(39)35(18-21-8-3-2-4-9-21)19-22-10-7-11-23(16-22)31(32,33)34/h2-13,16H,14-15,17-20H2,1H3,(H,37,38)
InChIKeyAXRZTWIGXQERNX-UHFFFAOYSA-N
XLogP6.47
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11613307
2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
CID 11633957
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
2-[3-[methyl-[2-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11568167
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
3-[(E)-2-phenylethenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 59066240
N-methyl-2-piperazin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydroindene-2-carboxamide
CID 23147696
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
ethyl 3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (CID 11649493) is 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is CC1(C(=O)N(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The InChIKey is AXRZTWIGXQERNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-30(15-14-27-25(17-30)24-12-5-6-13-26(24)36(27)20-28(37)38)29(39)35(18-21-8-3-2-4-9-21)19-22-10-7-11-23(16-22)31(32,33)34/h2-13,16H,14-15,17-20H2,1H3,(H,37,38).
What are the key properties of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid has a molecular weight of 534.58 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is sourced from PubChem (CID 11649493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).