CID 172931525

C35H46F6N8O — CID 172931525

IUPAC—
SMILESC.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N/N=C(\N)c1cnccc1C(F)(F)F.[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.CH4.4H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1H4;4*1H/i;;;;4*1+2T
InChIKeyRNAMGWDRTIXMGC-ICIYXKORSA-N
MW724.86 g/mol
LogP9.60
Rot. Bonds6

About CID 172931525

CID 172931525 (PubChem CID 172931525) has the molecular formula C35H46F6N8O and a molecular weight of 724.86 g/mol.

Molecular Properties

Compound NameCID 172931525
PubChem CID172931525
Molecular FormulaC35H46F6N8O
Molecular Weight724.86 g/mol
Exact Mass724.44
IUPAC Name—
SMILESC.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N/N=C(\N)c1cnccc1C(F)(F)F.[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.CH4.4H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1H4;4*1H/i;;;;4*1+2T
InChIKeyRNAMGWDRTIXMGC-ICIYXKORSA-N
XLogP9.60
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl){3-[5-(3-pyridyl)-4H-1,2,4-triazol-3-yl]piperidino}methanone
CID 53192253
(4-methylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192254
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11642821
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 134583057
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 138698915
1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine;methane
CID 158324212
2-isocyano-1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-4-pyridinyl]ethanone;4-(2H-tetrazol-5-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine
CID 159789549
1-[3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-pyridinyl]-2-isocyanoethanone;3-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]-4-(2H-tetrazol-5-yl)pyridine
CID 161144386
N'-aminopyridine-2-carboximidamide;4-(trifluoromethyl)benzoyl chloride;2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 162184123
2-[1-[[4-[5-(1,1-difluoroethyl)-2-(1H-1,2,4-triazol-5-yl)phenyl]-6-[[4-ethyl-2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]-2-pyridinyl]amino]cyclopropyl]acetonitrile
CID 171515593
CID 172935028
CID 172935028
3-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 175436735

Frequently Asked Questions

What is the IUPAC name of CID 172931525?
The IUPAC name of CID 172931525 (CID 172931525) is not available.
What is the SMILES notation for CID 172931525?
The canonical SMILES for CID 172931525 is C.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N/N=C(\N)c1cnccc1C(F)(F)F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].
What is the InChIKey of CID 172931525?
The InChIKey is RNAMGWDRTIXMGC-ICIYXKORSA-N. The full InChI is InChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.CH4.4H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1H4;4*1H/i;;;;4*1+2T.
What are the key properties of CID 172931525?
CID 172931525 has a molecular weight of 724.86 g/mol, XLogP of 9.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172931525 is sourced from PubChem (CID 172931525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).