4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C25H22F5N5O3S — CID 175412899

About 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 175412899) has the molecular formula C25H22F5N5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• PubChem CID: 175412899
• Molecular Formula: C25H22F5N5O3S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.14
• IUPAC Name: 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• SMILES: Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3C(=O)C2CC(F)(F)C2)s1
• InChI: InChI=1S/C25H22F5N5O3S/c1-12-9-31-21(39-12)17-5-14(20(36)34-13(2)16-10-32-23(33-11-16)25(28,29)30)6-18-19(17)38-4-3-35(18)22(37)15-7-24(26,27)8-15/h5-6,9-11,13,15H,3-4,7-8H2,1-2H3,(H,34,36)
• InChIKey: PLOCOKLCXKJTKG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The IUPAC name of 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 175412899) is 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3C(=O)C2CC(F)(F)C2)s1.

What is the InChIKey of 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The InChIKey is PLOCOKLCXKJTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3S/c1-12-9-31-21(39-12)17-5-14(20(36)34-13(2)16-10-32-23(33-11-16)25(28,29)30)6-18-19(17)38-4-3-35(18)22(37)15-7-24(26,27)8-15/h5-6,9-11,13,15H,3-4,7-8H2,1-2H3,(H,34,36).

What are the key properties of 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorocyclobutanecarbonyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 175412899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).