N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C36H25Cl2F3N6O3S — CID 70858718

About N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 70858718) has the molecular formula C36H25Cl2F3N6O3S and a molecular weight of 749.60 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 70858718
• Molecular Formula: C36H25Cl2F3N6O3S
• Molecular Weight: 749.60 g/mol
• Exact Mass: 748.10
• IUPAC Name: N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC1CC(OCc2nc3ccccc3s2)=CC=C1NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C36H25Cl2F3N6O3S/c1-19-15-21(50-18-30-43-26-10-4-5-11-28(26)51-30)12-13-25(19)44-34(48)23-16-20-7-2-3-8-22(20)31(38)32(23)45-35(49)27-17-29(36(39,40)41)46-47(27)33-24(37)9-6-14-42-33/h2-14,16-17,19H,15,18H2,1H3,(H,44,48)(H,45,49)
• InChIKey: DCTPXMWHZDCCLS-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.60
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 70858718) is N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1CC(OCc2nc3ccccc3s2)=CC=C1NC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is DCTPXMWHZDCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25Cl2F3N6O3S/c1-19-15-21(50-18-30-43-26-10-4-5-11-28(26)51-30)12-13-25(19)44-34(48)23-16-20-7-2-3-8-22(20)31(38)32(23)45-35(49)27-17-29(36(39,40)41)46-47(27)33-24(37)9-6-14-42-33/h2-14,16-17,19H,15,18H2,1H3,(H,44,48)(H,45,49).

What are the key properties of N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 749.60 g/mol, XLogP of 9.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)-6-methylcyclohexa-1,3-dien-1-yl]carbamoyl]-1-chloronaphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 70858718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).