N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one

C118H104Cl3F14N9O12 — CID 159338498

About N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one

N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one (PubChem CID 159338498) has the molecular formula C118H104Cl3F14N9O12 and a molecular weight of 2212.51 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one
• PubChem CID: 159338498
• Molecular Formula: C118H104Cl3F14N9O12
• Molecular Weight: 2212.51 g/mol
• Exact Mass: 2209.66
• IUPAC Name: N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one
• SMILES: CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@@H]2CCOC2)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3oc(-c4cccc(C(F)(F)F)c4)cc3c2)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1
• InChI: InChI=1S/2C32H30ClF3N2O3.C29H23F6NO3.C25H21ClF2N4O3/c2*1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;1-28(2,32)25(38)9-7-17-11-21(26(27(30)31)36-15-17)22(37)12-16-6-8-23-19(10-16)14-24(39-23)18-4-3-5-20(13-18)29(33,34)35;1-13(2)23(33)30-12-14-9-18(21(22(27)28)29-11-14)24(34)31-17-7-8-20-19(10-17)32-25(35-20)15-3-5-16(26)6-4-15/h2*3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;3-6,8,10-11,13-15,27H,7,9,12H2,1-2H3;3-11,13,22H,12H2,1-2H3,(H,30,33)(H,31,34)/t2*24-;;/m10../s1
• InChIKey: LFVPCQDGEXVECT-YYISUBIMSA-N
• XLogP: 29.99
• TPSA: 279.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.51
LogP ≤ 5	29.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one?

The IUPAC name of N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one (CID 159338498) is N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one.

What is the SMILES notation for N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one?

The canonical SMILES for N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one is CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@@H]2CCOC2)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3oc(-c4cccc(C(F)(F)F)c4)cc3c2)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1.

What is the InChIKey of N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one?

The InChIKey is LFVPCQDGEXVECT-YYISUBIMSA-N. The full InChI is InChI=1S/2C32H30ClF3N2O3.C29H23F6NO3.C25H21ClF2N4O3/c2*1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;1-28(2,32)25(38)9-7-17-11-21(26(27(30)31)36-15-17)22(37)12-16-6-8-23-19(10-16)14-24(39-23)18-4-3-5-20(13-18)29(33,34)35;1-13(2)23(33)30-12-14-9-18(21(22(27)28)29-11-14)24(34)31-17-7-8-20-19(10-17)32-25(35-20)15-3-5-16(26)6-4-15/h2*3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;3-6,8,10-11,13-15,27H,7,9,12H2,1-2H3;3-11,13,22H,12H2,1-2H3,(H,30,33)(H,31,34)/t2*24-;;/m10../s1.

What are the key properties of N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one?

N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one has a molecular weight of 2212.51 g/mol, XLogP of 29.99, 36 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;1-[5-[2-[2-(4-chlorophenyl)-1-[(3R)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;1-[6-(difluoromethyl)-5-[2-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]acetyl]-3-pyridinyl]-4-fluoro-4-methylpentan-3-one is sourced from PubChem (CID 159338498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).