2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

C31H30ClF6N5O3 — CID 152505120

IUPAC2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)C1C=CC=C(Cl)C1(C(N)=O)C(C)(C)COCc1ccccc1
InChIInChI=1S/C31H30ClF6N5O3/c1-18-14-20(15-43-27(31(36,37)38)41-26(42-43)30(33,34)35)12-13-22(18)40-24(44)21-10-7-11-23(32)29(21,25(39)45)28(2,3)17-46-16-19-8-5-4-6-9-19/h4-14,21H,15-17H2,1-3H3,(H2,39,45)(H,40,44)
InChIKeyYEHDWGMTODVAJX-UHFFFAOYSA-N
MW670.05 g/mol
LogP6.63
Rot. Bonds10

About 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide

2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (PubChem CID 152505120) has the molecular formula C31H30ClF6N5O3 and a molecular weight of 670.05 g/mol. Its IUPAC name is 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
PubChem CID152505120
Molecular FormulaC31H30ClF6N5O3
Molecular Weight670.05 g/mol
Exact Mass669.19
IUPAC Name2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)C1C=CC=C(Cl)C1(C(N)=O)C(C)(C)COCc1ccccc1
InChIInChI=1S/C31H30ClF6N5O3/c1-18-14-20(15-43-27(31(36,37)38)41-26(42-43)30(33,34)35)12-13-22(18)40-24(44)21-10-7-11-23(32)29(21,25(39)45)28(2,3)17-46-16-19-8-5-4-6-9-19/h4-14,21H,15-17H2,1-3H3,(H2,39,45)(H,40,44)
InChIKeyYEHDWGMTODVAJX-UHFFFAOYSA-N
XLogP6.63
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.05
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
CID 87346367
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
CID 91287412
1-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
CID 87346386
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
CID 87300124
3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(oxetan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 88565649
2-[[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]carbamoyl]benzoic acid
CID 58725185
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005414
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 91301643
3-[4-[[5-tert-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 19903851
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The IUPAC name of 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide (CID 152505120) is 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)C1C=CC=C(Cl)C1(C(N)=O)C(C)(C)COCc1ccccc1.
What is the InChIKey of 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
The InChIKey is YEHDWGMTODVAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF6N5O3/c1-18-14-20(15-43-27(31(36,37)38)41-26(42-43)30(33,34)35)12-13-22(18)40-24(44)21-10-7-11-23(32)29(21,25(39)45)28(2,3)17-46-16-19-8-5-4-6-9-19/h4-14,21H,15-17H2,1-3H3,(H2,39,45)(H,40,44).
What are the key properties of 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide?
2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide has a molecular weight of 670.05 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-6-chloro-1-(2-methyl-1-phenylmethoxypropan-2-yl)cyclohexa-3,5-diene-1,2-dicarboxamide is sourced from PubChem (CID 152505120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).