CID 159415996

C72H83BCl3F9I2N11O2S3 — CID 159415996

IUPAC—
SMILESCC#N.CI.CN(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.CN(C)CCCN.C[N+](C)(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.FC(F)(F)c1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1.[3H][B]C.[I-]
InChIInChI=1S/C24H26ClF3N3OS.C23H23ClF3N3OS.C16H10ClF3N2S.C5H14N2.C2H3N.CH4B.CH3I.HI/c1-31(2,3)13-5-4-12-22(32)30(20-11-7-9-18(15-20)24(26,27)28)23-29-21(16-33-23)17-8-6-10-19(25)14-17;1-29(2)12-4-3-11-21(31)30(19-10-6-8-17(14-19)23(25,26)27)22-28-20(15-32-22)16-7-5-9-18(24)13-16;17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20;1-7(2)5-3-4-6;1-2-3;2*1-2;/h6-11,14-16H,4-5,12-13H2,1-3H3;5-10,13-15H,3-4,11-12H2,1-2H3;1-9H,(H,21,22);3-6H2,1-2H3;1H3;2H,1H3;1H3;1H/q+1;;;;;;;/p-1/i;;;;;2T;;
InChIKeyRBLDUXIYKYWTOL-WTFNMRKASA-M
MW1774.70 g/mol
LogP18.55
Rot. Bonds22

About CID 159415996

CID 159415996 (PubChem CID 159415996) has the molecular formula C72H83BCl3F9I2N11O2S3 and a molecular weight of 1774.70 g/mol.

Molecular Properties

Compound NameCID 159415996
PubChem CID159415996
Molecular FormulaC72H83BCl3F9I2N11O2S3
Molecular Weight1774.70 g/mol
Exact Mass1772.31
IUPAC Name—
SMILESCC#N.CI.CN(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.CN(C)CCCN.C[N+](C)(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.FC(F)(F)c1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1.[3H][B]C.[I-]
InChIInChI=1S/C24H26ClF3N3OS.C23H23ClF3N3OS.C16H10ClF3N2S.C5H14N2.C2H3N.CH4B.CH3I.HI/c1-31(2,3)13-5-4-12-22(32)30(20-11-7-9-18(15-20)24(26,27)28)23-29-21(16-33-23)17-8-6-10-19(25)14-17;1-29(2)12-4-3-11-21(31)30(19-10-6-8-17(14-19)23(25,26)27)22-28-20(15-32-22)16-7-5-9-18(24)13-16;17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20;1-7(2)5-3-4-6;1-2-3;2*1-2;/h6-11,14-16H,4-5,12-13H2,1-3H3;5-10,13-15H,3-4,11-12H2,1-2H3;1-9H,(H,21,22);3-6H2,1-2H3;1H3;2H,1H3;1H3;1H/q+1;;;;;;;/p-1/i;;;;;2T;;
InChIKeyRBLDUXIYKYWTOL-WTFNMRKASA-M
XLogP18.55
TPSA147.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.70
LogP ≤ 518.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide
CID 158522231
5-(dimethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 157240234
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 160920630
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
CID 156518224
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
CID 156506524
iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
CID 161467452
3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518264
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
3-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518345

Frequently Asked Questions

What is the IUPAC name of CID 159415996?
The IUPAC name of CID 159415996 (CID 159415996) is not available.
What is the SMILES notation for CID 159415996?
The canonical SMILES for CID 159415996 is CC#N.CI.CN(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.CN(C)CCCN.C[N+](C)(C)CCCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.FC(F)(F)c1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1.[3H][B]C.[I-].
What is the InChIKey of CID 159415996?
The InChIKey is RBLDUXIYKYWTOL-WTFNMRKASA-M. The full InChI is InChI=1S/C24H26ClF3N3OS.C23H23ClF3N3OS.C16H10ClF3N2S.C5H14N2.C2H3N.CH4B.CH3I.HI/c1-31(2,3)13-5-4-12-22(32)30(20-11-7-9-18(15-20)24(26,27)28)23-29-21(16-33-23)17-8-6-10-19(25)14-17;1-29(2)12-4-3-11-21(31)30(19-10-6-8-17(14-19)23(25,26)27)22-28-20(15-32-22)16-7-5-9-18(24)13-16;17-12-5-1-3-10(7-12)14-9-23-15(22-14)21-13-6-2-4-11(8-13)16(18,19)20;1-7(2)5-3-4-6;1-2-3;2*1-2;/h6-11,14-16H,4-5,12-13H2,1-3H3;5-10,13-15H,3-4,11-12H2,1-2H3;1-9H,(H,21,22);3-6H2,1-2H3;1H3;2H,1H3;1H3;1H/q+1;;;;;;;/p-1/i;;;;;2T;;.
What are the key properties of CID 159415996?
CID 159415996 has a molecular weight of 1774.70 g/mol, XLogP of 18.55, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159415996 is sourced from PubChem (CID 159415996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).