N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

C47H34Cl4F6N10O4 — CID 160857731

IUPACN-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc(C(=O)NC2(C)CN(Cc3ccccc3)C2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C29H25Cl2F3N6O2.C18H9Cl2F3N4O2/c1-17-11-19(30)12-20(26(41)37-28(2)15-39(16-28)14-18-7-4-3-5-8-18)24(17)36-27(42)22-13-23(29(32,33)34)38-40(22)25-21(31)9-6-10-35-25;1-8-5-9(19)6-10-14(8)25-16(29-17(10)28)12-7-13(18(21,22)23)26-27(12)15-11(20)3-2-4-24-15/h3-13H,14-16H2,1-2H3,(H,36,42)(H,37,41);2-7H,1H3
InChIKeySKBSDPNSCCCKPD-UHFFFAOYSA-N
MW1058.65 g/mol
LogP11.23
Rot. Bonds9

About N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 160857731) has the molecular formula C47H34Cl4F6N10O4 and a molecular weight of 1058.65 g/mol. Its IUPAC name is N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound NameN-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID160857731
Molecular FormulaC47H34Cl4F6N10O4
Molecular Weight1058.65 g/mol
Exact Mass1056.14
IUPAC NameN-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc(C(=O)NC2(C)CN(Cc3ccccc3)C2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C29H25Cl2F3N6O2.C18H9Cl2F3N4O2/c1-17-11-19(30)12-20(26(41)37-28(2)15-39(16-28)14-18-7-4-3-5-8-18)24(17)36-27(42)22-13-23(29(32,33)34)38-40(22)25-21(31)9-6-10-35-25;1-8-5-9(19)6-10-14(8)25-16(29-17(10)28)12-7-13(18(21,22)23)26-27(12)15-11(20)3-2-4-24-15/h3-13H,14-16H2,1-2H3,(H,36,42)(H,37,41);2-7H,1H3
InChIKeySKBSDPNSCCCKPD-UHFFFAOYSA-N
XLogP11.23
TPSA165.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.65
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one with MolForge

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Related Compounds

[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
CID 50905432
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl benzoate
CID 50905435
Ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
Ethyl 5-[[2-(benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907337
Benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907544
[5-[[2-(Tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
CID 50908444
[5-[[2-(Benzylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl acetate
CID 50908447
6-chloro-2-[2-(3-chloro-pyridin-2-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-8-methylbenzo[d][1,3]oxazin-4-one
CID 23150351
2-[5-(3,5-Bistrifluoromethylpyrazol-1-ylmethyl)-2-(3-chloropyridin-2-yl)-2H-pyrazol-3-yl]-6-chloro-8-methylbenzo[d][1,3]oxazin-4-one
CID 59173028
6-chloro-2-[2-(3-chloropyridin-2-yl)-5-(5-heptafluoropropyltetrazol-2-ylmethyl)-2H-pyrazol-3-yl]-8-methylbenzo[d][1,3]oxazin-4-one
CID 59530052
Methyl 4-[[[5-chloro-2-[[2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carbonyl]amino]-3-methylbenzoyl]amino]methyl]benzoate
CID 68032391
Methyl 2-[[2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carbonyl]amino]-5-fluoro-3-methylbenzoate
CID 89980954

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 160857731) is N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc(C(=O)NC2(C)CN(Cc3ccccc3)C2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is SKBSDPNSCCCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F3N6O2.C18H9Cl2F3N4O2/c1-17-11-19(30)12-20(26(41)37-28(2)15-39(16-28)14-18-7-4-3-5-8-18)24(17)36-27(42)22-13-23(29(32,33)34)38-40(22)25-21(31)9-6-10-35-25;1-8-5-9(19)6-10-14(8)25-16(29-17(10)28)12-7-13(18(21,22)23)26-27(12)15-11(20)3-2-4-24-15/h3-13H,14-16H2,1-2H3,(H,36,42)(H,37,41);2-7H,1H3.
What are the key properties of N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 1058.65 g/mol, XLogP of 11.23, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzyl-3-methylazetidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 160857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).