[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone

C99H93F8N11O12 — CID 159740565

About [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone

[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone (PubChem CID 159740565) has the molecular formula C99H93F8N11O12 and a molecular weight of 1780.88 g/mol. Its IUPAC name is [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone
• PubChem CID: 159740565
• Molecular Formula: C99H93F8N11O12
• Molecular Weight: 1780.88 g/mol
• Exact Mass: 1779.69
• IUPAC Name: [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone
• SMILES: CCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(F)c(F)cc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1
• InChI: InChI=1S/C27H27F3N2O3.C25H27N3O3.C24H18F3N3O3.C23H21F2N3O3/c1-3-18(2)34-22-11-10-19(17-20(22)27(28,29)30)25(33)31-15-12-26(13-16-31)24-9-6-14-32(24)21-7-4-5-8-23(21)35-26;1-3-16-30-19-10-8-18(9-11-19)24(29)28-14-12-25(13-15-28)21-17-26-27(2)23(21)20-6-4-5-7-22(20)31-25;25-17-5-3-4-16(21(17)32-23(26)27)22(31)29-12-10-24(11-13-29)20-9-8-15(14-28)30(20)18-6-1-2-7-19(18)33-24;1-27-21-14-5-3-4-6-19(14)31-23(16(21)13-26-27)7-9-28(10-8-23)22(29)15-11-17(24)18(25)12-20(15)30-2/h4-11,14,17-18H,3,12-13,15-16H2,1-2H3;4-11,17H,3,12-16H2,1-2H3;1-9,23H,10-13H2;3-6,11-13H,7-10H2,1-2H3/t18-;;;/m0.../s1
• InChIKey: NCKDARIMUUWLOX-LPECGTQYSA-N
• XLogP: 19.11
• TPSA: 224.37 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.88
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone?

The IUPAC name of [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone (CID 159740565) is [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone.

What is the SMILES notation for [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone?

The canonical SMILES for [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.COc1cc(F)c(F)cc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.

What is the InChIKey of [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone?

The InChIKey is NCKDARIMUUWLOX-LPECGTQYSA-N. The full InChI is InChI=1S/C27H27F3N2O3.C25H27N3O3.C24H18F3N3O3.C23H21F2N3O3/c1-3-18(2)34-22-11-10-19(17-20(22)27(28,29)30)25(33)31-15-12-26(13-16-31)24-9-6-14-32(24)21-7-4-5-8-23(21)35-26;1-3-16-30-19-10-8-18(9-11-19)24(29)28-14-12-25(13-15-28)21-17-26-27(2)23(21)20-6-4-5-7-22(20)31-25;25-17-5-3-4-16(21(17)32-23(26)27)22(31)29-12-10-24(11-13-29)20-9-8-15(14-28)30(20)18-6-1-2-7-19(18)33-24;1-27-21-14-5-3-4-6-19(14)31-23(16(21)13-26-27)7-9-28(10-8-23)22(29)15-11-17(24)18(25)12-20(15)30-2/h4-11,14,17-18H,3,12-13,15-16H2,1-2H3;4-11,17H,3,12-16H2,1-2H3;1-9,23H,10-13H2;3-6,11-13H,7-10H2,1-2H3/t18-;;;/m0.../s1.

What are the key properties of [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone?

[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone has a molecular weight of 1780.88 g/mol, XLogP of 19.11, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone is sourced from PubChem (CID 159740565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).