2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid

C29H22F6N2O4 — CID 22905854

IUPAC2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F6N2O4/c30-28(31,32)18-11-16(12-19(14-18)29(33,34)35)9-10-25(38)24(13-17-15-36-23-8-4-3-5-20(17)23)37-26(39)21-6-1-2-7-22(21)27(40)41/h1-8,11-12,14-15,24,36H,9-10,13H2,(H,37,39)(H,40,41)
InChIKeyPPTXWJVJHMQVMH-UHFFFAOYSA-N
MW576.49 g/mol
LogP6.45
Rot. Bonds9

About 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid

2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 22905854) has the molecular formula C29H22F6N2O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
PubChem CID22905854
Molecular FormulaC29H22F6N2O4
Molecular Weight576.49 g/mol
Exact Mass576.15
IUPAC Name2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H22F6N2O4/c30-28(31,32)18-11-16(12-19(14-18)29(33,34)35)9-10-25(38)24(13-17-15-36-23-8-4-3-5-20(17)23)37-26(39)21-6-1-2-7-22(21)27(40)41/h1-8,11-12,14-15,24,36H,9-10,13H2,(H,37,39)(H,40,41)
InChIKeyPPTXWJVJHMQVMH-UHFFFAOYSA-N
XLogP6.45
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
CID 15238192
1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea
CID 57276603
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
CID 88873741
CID 88873741
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42706077
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045784

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid (CID 22905854) is 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is PPTXWJVJHMQVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N2O4/c30-28(31,32)18-11-16(12-19(14-18)29(33,34)35)9-10-25(38)24(13-17-15-36-23-8-4-3-5-20(17)23)37-26(39)21-6-1-2-7-22(21)27(40)41/h1-8,11-12,14-15,24,36H,9-10,13H2,(H,37,39)(H,40,41).
What are the key properties of 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid?
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 576.49 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 22905854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).