(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C22H21F5N6O3 — CID 170959218

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170959218) has the molecular formula C22H21F5N6O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 170959218
• Molecular Formula: C22H21F5N6O3
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3ccnc(-c4nnn(C)n4)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C22H21F5N6O3/c1-10-15(12-5-6-13(23)16(24)17(12)35-4)18(36-21(10,2)22(25,26)27)20(34)29-11-7-8-28-14(9-11)19-30-32-33(3)31-19/h5-10,15,18H,1-4H3,(H,28,29,34)/t10-,15-,18+,21+/m0/s1
• InChIKey: DGIVZNUMBATBHG-TZDAZOALSA-N
• XLogP: 3.64
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170959218) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(-c4nnn(C)n4)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is DGIVZNUMBATBHG-TZDAZOALSA-N. The full InChI is InChI=1S/C22H21F5N6O3/c1-10-15(12-5-6-13(23)16(24)17(12)35-4)18(36-21(10,2)22(25,26)27)20(34)29-11-7-8-28-14(9-11)19-30-32-33(3)31-19/h5-10,15,18H,1-4H3,(H,28,29,34)/t10-,15-,18+,21+/m0/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(2-methyltetrazol-5-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170959218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).