[2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen

C102H102Cl2F4N10O15S — CID 161432681

About [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen

[2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen (PubChem CID 161432681) has the molecular formula C102H102Cl2F4N10O15S and a molecular weight of 1886.96 g/mol. Its IUPAC name is [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen
• PubChem CID: 161432681
• Molecular Formula: C102H102Cl2F4N10O15S
• Molecular Weight: 1886.96 g/mol
• Exact Mass: 1884.66
• IUPAC Name: [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen
• SMILES: CC(=O)NCc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C1CC1.CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)F)cc2OC(F)F)CC1.[H][H]
• InChI: InChI=1S/C29H33N3O4.C26H25ClN2O3.C24H21F4N3O4.C23H21ClN2O4S.H2/c1-19(2)35-25-11-9-22(17-20(25)3)28(34)31-15-13-29(14-16-31)27-12-10-23(18-30-21(4)33)32(27)24-7-5-6-8-26(24)36-29;1-31-22-15-18(6-8-20(22)17-4-5-17)25(30)28-13-10-26(11-14-28)24-3-2-12-29(24)21-9-7-19(27)16-23(21)32-26;1-30-20-15-4-2-3-5-18(15)35-24(17(20)13-29-30)8-10-31(11-9-24)21(32)16-7-6-14(33-22(25)26)12-19(16)34-23(27)28;1-31(28,29)18-5-2-4-16(14-18)22(27)25-12-9-23(10-13-25)21-6-3-11-26(21)19-8-7-17(24)15-20(19)30-23;/h5-12,17,19H,13-16,18H2,1-4H3,(H,30,33);2-3,6-9,12,15-17H,4-5,10-11,13-14H2,1H3;2-7,12-13,22-23H,8-11H2,1H3;2-8,11,14-15H,9-10,12-13H2,1H3;1H
• InChIKey: VYFPCMCXRGBBSZ-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 250.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.96
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen?

The IUPAC name of [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen (CID 161432681) is [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen.

What is the SMILES notation for [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen?

The canonical SMILES for [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen is CC(=O)NCc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C1CC1.CS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)F)cc2OC(F)F)CC1.[H][H].

What is the InChIKey of [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen?

The InChIKey is VYFPCMCXRGBBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.C26H25ClN2O3.C24H21F4N3O4.C23H21ClN2O4S.H2/c1-19(2)35-25-11-9-22(17-20(25)3)28(34)31-15-13-29(14-16-31)27-12-10-23(18-30-21(4)33)32(27)24-7-5-6-8-26(24)36-29;1-31-22-15-18(6-8-20(22)17-4-5-17)25(30)28-13-10-26(11-14-28)24-3-2-12-29(24)21-9-7-19(27)16-23(21)32-26;1-30-20-15-4-2-3-5-18(15)35-24(17(20)13-29-30)8-10-31(11-9-24)21(32)16-7-6-14(33-22(25)26)12-19(16)34-23(27)28;1-31(28,29)18-5-2-4-16(14-18)22(27)25-12-9-23(10-13-25)21-6-3-11-26(21)19-8-7-17(24)15-20(19)30-23;/h5-12,17,19H,13-16,18H2,1-4H3,(H,30,33);2-3,6-9,12,15-17H,4-5,10-11,13-14H2,1H3;2-7,12-13,22-23H,8-11H2,1H3;2-8,11,14-15H,9-10,12-13H2,1H3;1H.

What are the key properties of [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen?

[2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen has a molecular weight of 1886.96 g/mol, XLogP of 19.39, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(4-cyclopropyl-3-methoxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylsulfonylphenyl)methanone;N-[[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]methyl]acetamide;molecular hydrogen is sourced from PubChem (CID 161432681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).