N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

C24H21F4N5O3 — CID 156571449

About N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (PubChem CID 156571449) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• PubChem CID: 156571449
• Molecular Formula: C24H21F4N5O3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• SMILES: C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)nnn2-c1ccc(=O)n(C)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C24H21F4N5O3/c1-13(29-23(35)24(2,27)28)22(14-8-15(25)10-16(26)9-14)36-18-5-6-20-19(11-18)30-31-33(20)17-4-7-21(34)32(3)12-17/h4-13,22H,1-3H3,(H,29,35)/t13-,22-/m0/s1
• InChIKey: FCGVXAWKXNMXNC-XMHCIUCPSA-N
• XLogP: 3.68
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (CID 156571449) is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)nnn2-c1ccc(=O)n(C)c1)c1cc(F)cc(F)c1.

What is the InChIKey of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The InChIKey is FCGVXAWKXNMXNC-XMHCIUCPSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-13(29-23(35)24(2,27)28)22(14-8-15(25)10-16(26)9-14)36-18-5-6-20-19(11-18)30-31-33(20)17-4-7-21(34)32(3)12-17/h4-13,22H,1-3H3,(H,29,35)/t13-,22-/m0/s1.

What are the key properties of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide has a molecular weight of 503.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(1-methyl-6-oxo-3-pyridinyl)benzotriazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 156571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).