[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate

C92H94BrF9N12O10 — CID 160728901

IUPAC[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate
SMILESC=C1CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)CC(=C)N1C(=O)OC(C)(C)C.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)CC(=C)N1.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2C)CC(=C)N1C(=O)OC(C)(C)C.CC(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F3N4O4.C27H25F3N4O2.C23H26N4O4.C9H8BrF3/c1-19-14-23(12-13-25(19)30(41)39-17-20(2)40(21(3)18-39)31(42)44-32(5,6)7)24-15-28(29(37)38-16-24)43-22(4)26-10-8-9-11-27(26)33(34,35)36;1-16-14-34(15-17(2)33-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)32-13-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30;1-14-12-26(13-15(2)27(14)22(30)31-23(3,4)5)21(29)17-8-6-16(7-9-17)18-10-19(28)20(24)25-11-18;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-16,22H,2-3,17-18H2,1,4-7H3,(H2,37,38);4-13,18,33H,1-2,14-15H2,3H3,(H2,31,32);6-11,28H,1-2,12-13H2,3-5H3,(H2,24,25);2-6H,1H3
InChIKeyRUBMTMDXWQIDOB-UHFFFAOYSA-N
MW1778.72 g/mol
LogP21.00
Rot. Bonds13

About [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate

[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate (PubChem CID 160728901) has the molecular formula C92H94BrF9N12O10 and a molecular weight of 1778.72 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate
PubChem CID160728901
Molecular FormulaC92H94BrF9N12O10
Molecular Weight1778.72 g/mol
Exact Mass1776.63
IUPAC Name[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate
SMILESC=C1CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)CC(=C)N1C(=O)OC(C)(C)C.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)CC(=C)N1.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2C)CC(=C)N1C(=O)OC(C)(C)C.CC(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F3N4O4.C27H25F3N4O2.C23H26N4O4.C9H8BrF3/c1-19-14-23(12-13-25(19)30(41)39-17-20(2)40(21(3)18-39)31(42)44-32(5,6)7)24-15-28(29(37)38-16-24)43-22(4)26-10-8-9-11-27(26)33(34,35)36;1-16-14-34(15-17(2)33-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)32-13-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30;1-14-12-26(13-15(2)27(14)22(30)31-23(3,4)5)21(29)17-8-6-16(7-9-17)18-10-19(28)20(24)25-11-18;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-16,22H,2-3,17-18H2,1,4-7H3,(H2,37,38);4-13,18,33H,1-2,14-15H2,3H3,(H2,31,32);6-11,28H,1-2,12-13H2,3-5H3,(H2,24,25);2-6H,1H3
InChIKeyRUBMTMDXWQIDOB-UHFFFAOYSA-N
XLogP21.00
TPSA287.46 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.72
LogP ≤ 521.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate?
The IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate (CID 160728901) is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate.
What is the SMILES notation for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate?
The canonical SMILES for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate is C=C1CN(C(=O)c2ccc(-c3cnc(N)c(O)c3)cc2)CC(=C)N1C(=O)OC(C)(C)C.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2)CC(=C)N1.C=C1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4ccccc4C(F)(F)F)c3)cc2C)CC(=C)N1C(=O)OC(C)(C)C.CC(Br)c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate?
The InChIKey is RUBMTMDXWQIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4.C27H25F3N4O2.C23H26N4O4.C9H8BrF3/c1-19-14-23(12-13-25(19)30(41)39-17-20(2)40(21(3)18-39)31(42)44-32(5,6)7)24-15-28(29(37)38-16-24)43-22(4)26-10-8-9-11-27(26)33(34,35)36;1-16-14-34(15-17(2)33-16)26(35)20-10-8-19(9-11-20)21-12-24(25(31)32-13-21)36-18(3)22-6-4-5-7-23(22)27(28,29)30;1-14-12-26(13-15(2)27(14)22(30)31-23(3,4)5)21(29)17-8-6-16(7-9-17)18-10-19(28)20(24)25-11-18;1-6(10)7-4-2-3-5-8(7)9(11,12)13/h8-16,22H,2-3,17-18H2,1,4-7H3,(H2,37,38);4-13,18,33H,1-2,14-15H2,3H3,(H2,31,32);6-11,28H,1-2,12-13H2,3-5H3,(H2,24,25);2-6H,1H3.
What are the key properties of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate?
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate has a molecular weight of 1778.72 g/mol, XLogP of 21.00, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylidenepiperazin-1-yl)methanone;1-(1-bromoethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-[4-(6-amino-5-hydroxy-3-pyridinyl)benzoyl]-2,6-dimethylidenepiperazine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylidenepiperazine-1-carboxylate is sourced from PubChem (CID 160728901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).