acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride

C46H54ClF6N7O2S — CID 158924676

IUPACacetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride
SMILESCC#N.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cn1.Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1
InChIInChI=1S/C22H25F3N4OS.C14H19F3N2.C8H7ClO.C2H3N/c1-15-7-8-16(14-26-15)20(30)28-21(31)27-18-13-17(22(23,24)25)9-10-19(18)29-11-5-3-2-4-6-12-29;15-14(16,17)11-6-7-13(12(18)10-11)19-8-4-2-1-3-5-9-19;1-6-2-4-7(5-3-6)8(9)10;1-2-3/h7-10,13-14H,2-6,11-12H2,1H3,(H2,27,28,30,31);6-7,10H,1-5,8-9,18H2;2-5H,1H3;1H3
InChIKeyJIGZOQSCUQYCNB-UHFFFAOYSA-N
MW918.49 g/mol
LogP12.27
Rot. Bonds5

About acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride

acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride (PubChem CID 158924676) has the molecular formula C46H54ClF6N7O2S and a molecular weight of 918.49 g/mol. Its IUPAC name is acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride.

Molecular Properties

Compound Nameacetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride
PubChem CID158924676
Molecular FormulaC46H54ClF6N7O2S
Molecular Weight918.49 g/mol
Exact Mass917.37
IUPAC Nameacetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride
SMILESCC#N.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cn1.Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1
InChIInChI=1S/C22H25F3N4OS.C14H19F3N2.C8H7ClO.C2H3N/c1-15-7-8-16(14-26-15)20(30)28-21(31)27-18-13-17(22(23,24)25)9-10-19(18)29-11-5-3-2-4-6-12-29;15-14(16,17)11-6-7-13(12(18)10-11)19-8-4-2-1-3-5-9-19;1-6-2-4-7(5-3-6)8(9)10;1-2-3/h7-10,13-14H,2-6,11-12H2,1H3,(H2,27,28,30,31);6-7,10H,1-5,8-9,18H2;2-5H,1H3;1H3
InChIKeyJIGZOQSCUQYCNB-UHFFFAOYSA-N
XLogP12.27
TPSA127.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.49
LogP ≤ 512.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(azocan-1-yl)-5-fluorophenyl]carbamothioyl]pyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-fluorobenzamide;bis(N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methylbenzamide);N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide
CID 159304497
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
dichloromethane;N,N-diethylethanamine;4-methoxybenzoyl chloride;4-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;2-piperidin-1-yl-5-(trifluoromethyl)aniline
CID 158591700
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
1-acetyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 52533407
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride?
The IUPAC name of acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride (CID 158924676) is acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride.
What is the SMILES notation for acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride?
The canonical SMILES for acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride is CC#N.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCCCC2)cn1.Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1.
What is the InChIKey of acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride?
The InChIKey is JIGZOQSCUQYCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4OS.C14H19F3N2.C8H7ClO.C2H3N/c1-15-7-8-16(14-26-15)20(30)28-21(31)27-18-13-17(22(23,24)25)9-10-19(18)29-11-5-3-2-4-6-12-29;15-14(16,17)11-6-7-13(12(18)10-11)19-8-4-2-1-3-5-9-19;1-6-2-4-7(5-3-6)8(9)10;1-2-3/h7-10,13-14H,2-6,11-12H2,1H3,(H2,27,28,30,31);6-7,10H,1-5,8-9,18H2;2-5H,1H3;1H3.
What are the key properties of acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride?
acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride has a molecular weight of 918.49 g/mol, XLogP of 12.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(azocan-1-yl)-5-(trifluoromethyl)aniline;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-6-methylpyridine-3-carboxamide;4-methylbenzoyl chloride is sourced from PubChem (CID 158924676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).