4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C28H26F3N3O3 — CID 58306394

IUPAC4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cccnc34)c12
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)22-13-20-10-12-34(16-21-4-1-3-18-5-2-11-32-24(18)21)25(20)23(14-22)26(35)33-15-17-6-8-19(9-7-17)27(36)37/h1-5,10-14,17,19H,6-9,15-16H2,(H,33,35)(H,36,37)
InChIKeyQVHIRTLGJIVVRO-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.88
Rot. Bonds6

About 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306394) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306394
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cccnc34)c12
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)22-13-20-10-12-34(16-21-4-1-3-18-5-2-11-32-24(18)21)25(20)23(14-22)26(35)33-15-17-6-8-19(9-7-17)27(36)37/h1-5,10-14,17,19H,6-9,15-16H2,(H,33,35)(H,36,37)
InChIKeyQVHIRTLGJIVVRO-UHFFFAOYSA-N
XLogP5.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 10139526
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
1-[3-[4-[3-(Aminomethyl)phenyl]piperidine-1-carbonyl]indol-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 44398671
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1H-indol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399236
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-ethylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399425
2-[4-[4-[3-(phenylcarbamoyl)-1H-indol-6-yl]phenyl]cyclohexyl]acetic acid
CID 66677711
2-[4-[[2,3-Dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 122179686
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304713
3-[[4-[1-[7-Fluoro-4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304793
3-[[4-[3-Methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304822

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306394) is 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cccnc34)c12.
What is the InChIKey of 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QVHIRTLGJIVVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)22-13-20-10-12-34(16-21-4-1-3-18-5-2-11-32-24(18)21)25(20)23(14-22)26(35)33-15-17-6-8-19(9-7-17)27(36)37/h1-5,10-14,17,19H,6-9,15-16H2,(H,33,35)(H,36,37).
What are the key properties of 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).