3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid

C30H34F3N5O4 — CID 143790559

IUPAC3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
SMILESCNc1nc(CCCC2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C30H34F3N5O4/c1-34-29-37-25(36-26(38-29)20-6-4-7-21(15-20)28(40)41)8-3-5-18-9-11-19(12-10-18)27(39)35-17-22-13-14-23(42-2)16-24(22)30(31,32)33/h4,6-7,13-16,18-19H,3,5,8-12,17H2,1-2H3,(H,35,39)(H,40,41)(H,34,36,37,38)
InChIKeyFYSZCBLHZGMXGA-UHFFFAOYSA-N
MW585.63 g/mol
LogP5.75
Rot. Bonds11

About 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid

3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid (PubChem CID 143790559) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
PubChem CID143790559
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Name3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
SMILESCNc1nc(CCCC2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C30H34F3N5O4/c1-34-29-37-25(36-26(38-29)20-6-4-7-21(15-20)28(40)41)8-3-5-18-9-11-19(12-10-18)27(39)35-17-22-13-14-23(42-2)16-24(22)30(31,32)33/h4,6-7,13-16,18-19H,3,5,8-12,17H2,1-2H3,(H,35,39)(H,40,41)(H,34,36,37,38)
InChIKeyFYSZCBLHZGMXGA-UHFFFAOYSA-N
XLogP5.75
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide
CID 162557032
3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid
CID 25262226
1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447741
cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 143790561
1-[4-(3-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447724
1-butanoyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362374
3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
CID 59448245
4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167837881
N-[4-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxamide
CID 138562720
2-(cyclopropylmethylamino)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119767143
1-[4,6-bis(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261927
(4R)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97063377

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid (CID 143790559) is 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid is CNc1nc(CCCC2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
The InChIKey is FYSZCBLHZGMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-34-29-37-25(36-26(38-29)20-6-4-7-21(15-20)28(40)41)8-3-5-18-9-11-19(12-10-18)27(39)35-17-22-13-14-23(42-2)16-24(22)30(31,32)33/h4,6-7,13-16,18-19H,3,5,8-12,17H2,1-2H3,(H,35,39)(H,40,41)(H,34,36,37,38).
What are the key properties of 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid?
3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid has a molecular weight of 585.63 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid is sourced from PubChem (CID 143790559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).