N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C27H24F3N5O2 — CID 138481256

IUPACN-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C27H24F3N5O2/c1-35-24(16-37-23-4-2-3-21(14-23)27(28,29)30)33-34-25(35)17-7-9-22(10-8-17)32-26(36)19-5-6-20-15-31-12-11-18(20)13-19/h2-10,13-14,31H,11-12,15-16H2,1H3,(H,32,36)
InChIKeySBGQZEODVXWZFG-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.98
Rot. Bonds6

About N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 138481256) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID138481256
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC NameN-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C27H24F3N5O2/c1-35-24(16-37-23-4-2-3-21(14-23)27(28,29)30)33-34-25(35)17-7-9-22(10-8-17)32-26(36)19-5-6-20-15-31-12-11-18(20)13-19/h2-10,13-14,31H,11-12,15-16H2,1H3,(H,32,36)
InChIKeySBGQZEODVXWZFG-UHFFFAOYSA-N
XLogP4.98
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138474198
4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138481187
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304223
tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
CID 138481224
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25011866
2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164269
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164310
6-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]pyridin-3-amine
CID 138481352
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
CID 142544472

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 138481256) is N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)c2ccc3c(c2)CCNC3)cc1.
What is the InChIKey of N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is SBGQZEODVXWZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-35-24(16-37-23-4-2-3-21(14-23)27(28,29)30)33-34-25(35)17-7-9-22(10-8-17)32-26(36)19-5-6-20-15-31-12-11-18(20)13-19/h2-10,13-14,31H,11-12,15-16H2,1H3,(H,32,36).
What are the key properties of N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 138481256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).