N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C31H32F3N5O3S — CID 123512419

About N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 123512419) has the molecular formula C31H32F3N5O3S and a molecular weight of 611.69 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 123512419
• Molecular Formula: C31H32F3N5O3S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2nn(-c3ccc(C(F)(F)F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C31H32F3N5O3S/c32-31(33,34)22-7-11-24(12-8-22)39-19-27(21-5-9-23(10-6-21)38-15-17-43(41,42)18-16-38)28(37-39)25-3-1-2-4-26(25)29(40)36-30(20-35)13-14-30/h5-12,19,25-26H,1-4,13-18H2,(H,36,40)
• InChIKey: SFKSITNLGVNTPO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 123512419) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nn(-c3ccc(C(F)(F)F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is SFKSITNLGVNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3S/c32-31(33,34)22-7-11-24(12-8-22)39-19-27(21-5-9-23(10-6-21)38-15-17-43(41,42)18-16-38)28(37-39)25-3-1-2-4-26(25)29(40)36-30(20-35)13-14-30/h5-12,19,25-26H,1-4,13-18H2,(H,36,40).

What are the key properties of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123512419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).