N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide

C27H23Cl2F7N8O2 — CID 58507114

IUPACN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H23Cl2F7N8O2/c1-13-8-14(28)9-16(22(45)40-24(2,3)4)20(13)39-23(46)18-10-15(41-44(18)21-17(29)6-5-7-37-21)12-43-38-11-19(42-43)25(30,26(31,32)33)27(34,35)36/h5-11H,12H2,1-4H3,(H,39,46)(H,40,45)
InChIKeyCTLXRIGIGQLKOX-UHFFFAOYSA-N
MW695.43 g/mol
LogP6.59
Rot. Bonds7

About N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507114) has the molecular formula C27H23Cl2F7N8O2 and a molecular weight of 695.43 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507114
Molecular FormulaC27H23Cl2F7N8O2
Molecular Weight695.43 g/mol
Exact Mass694.12
IUPAC NameN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H23Cl2F7N8O2/c1-13-8-14(28)9-16(22(45)40-24(2,3)4)20(13)39-23(46)18-10-15(41-44(18)21-17(29)6-5-7-37-21)12-43-38-11-19(42-43)25(30,26(31,32)33)27(34,35)36/h5-11H,12H2,1-4H3,(H,39,46)(H,40,45)
InChIKeyCTLXRIGIGQLKOX-UHFFFAOYSA-N
XLogP6.59
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.43
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507499
N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88881535
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
CID 58507111
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507310
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(1-cyclopropylethylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507428
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-propan-2-yltriazol-2-yl)methyl]pyrazole-5-carboxamide
CID 58507291
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide
CID 88881601
N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507140
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507251
1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507185

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507114) is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is CTLXRIGIGQLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F7N8O2/c1-13-8-14(28)9-16(22(45)40-24(2,3)4)20(13)39-23(46)18-10-15(41-44(18)21-17(29)6-5-7-37-21)12-43-38-11-19(42-43)25(30,26(31,32)33)27(34,35)36/h5-11H,12H2,1-4H3,(H,39,46)(H,40,45).
What are the key properties of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 695.43 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).