N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C67H63F9N12O7 — CID 91063345

About N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 91063345) has the molecular formula C67H63F9N12O7 and a molecular weight of 1319.30 g/mol. Its IUPAC name is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 91063345
• Molecular Formula: C67H63F9N12O7
• Molecular Weight: 1319.30 g/mol
• Exact Mass: 1318.48
• IUPAC Name: N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Cc3cc(-c4ccc(C5CCN(c6nc(C(F)(F)F)c(C(=O)Nc7ccc(N8CCCN(C(=O)C(O)c9cc(F)cc(F)c9)CC8)nc7)o6)CC5)cc4)ccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C67H63F9N12O7/c68-48-34-47(35-49(69)37-48)56(90)63(93)86-22-4-21-83(29-32-86)53-15-12-50(38-77-53)79-61(91)57-60(67(74,75)76)82-65(95-57)88-25-19-44(20-26-88)41-7-9-42(10-8-41)45-11-14-52(70)46(33-45)36-55(89)85-30-27-84(28-31-85)54-16-13-51(39-78-54)80-62(92)58-59(66(71,72)73)81-64(94-58)87-23-17-43(18-24-87)40-5-2-1-3-6-40/h1-3,5-16,33-35,37-39,43-44,56,90H,4,17-32,36H2,(H,79,91)(H,80,92)
• InChIKey: KWFFPLHULSQZNS-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 209.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.30
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 91063345) is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3cc(-c4ccc(C5CCN(c6nc(C(F)(F)F)c(C(=O)Nc7ccc(N8CCCN(C(=O)C(O)c9cc(F)cc(F)c9)CC8)nc7)o6)CC5)cc4)ccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is KWFFPLHULSQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63F9N12O7/c68-48-34-47(35-49(69)37-48)56(90)63(93)86-22-4-21-83(29-32-86)53-15-12-50(38-77-53)79-61(91)57-60(67(74,75)76)82-65(95-57)88-25-19-44(20-26-88)41-7-9-42(10-8-41)45-11-14-52(70)46(33-45)36-55(89)85-30-27-84(28-31-85)54-16-13-51(39-78-54)80-62(92)58-59(66(71,72)73)81-64(94-58)87-23-17-43(18-24-87)40-5-2-1-3-6-40/h1-3,5-16,33-35,37-39,43-44,56,90H,4,17-32,36H2,(H,79,91)(H,80,92).

What are the key properties of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 1319.30 g/mol, XLogP of 11.51, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-[4-[4-[4-fluoro-3-[2-oxo-2-[4-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]phenyl]phenyl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 91063345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).