butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene

C45H69F4N3O2S — CID 177139446

IUPACbutane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene
SMILESC=C(C)CC(C)C(C)CC.CC.CCC(C)c1ccc2nc(C)sc2c1C(=O)NC1C2CC[C@H](C2)C1C.CCCC.O=CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H28N2OS.C10H20.C8H5F4NO.C4H10.C2H6/c1-5-11(2)16-8-9-17-20(25-13(4)22-17)18(16)21(24)23-19-12(3)14-6-7-15(19)10-14;1-6-9(4)10(5)7-8(2)3;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-3-4-2;1-2/h8-9,11-12,14-15,19H,5-7,10H2,1-4H3,(H,23,24);9-10H,2,6-7H2,1,3-5H3;1-4H,(H,13,14);3-4H2,1-2H3;1-2H3/t11?,12?,14-,15?,19?;;;;/m1..../s1
InChIKeyIALWSTWYHWPBQM-KCSGXUPDSA-N
MW792.12 g/mol
LogP14.16
Rot. Bonds11

About butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene

butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene (PubChem CID 177139446) has the molecular formula C45H69F4N3O2S and a molecular weight of 792.12 g/mol. Its IUPAC name is butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene.

Molecular Properties

Compound Namebutane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene
PubChem CID177139446
Molecular FormulaC45H69F4N3O2S
Molecular Weight792.12 g/mol
Exact Mass791.50
IUPAC Namebutane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene
SMILESC=C(C)CC(C)C(C)CC.CC.CCC(C)c1ccc2nc(C)sc2c1C(=O)NC1C2CC[C@H](C2)C1C.CCCC.O=CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H28N2OS.C10H20.C8H5F4NO.C4H10.C2H6/c1-5-11(2)16-8-9-17-20(25-13(4)22-17)18(16)21(24)23-19-12(3)14-6-7-15(19)10-14;1-6-9(4)10(5)7-8(2)3;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-3-4-2;1-2/h8-9,11-12,14-15,19H,5-7,10H2,1-4H3,(H,23,24);9-10H,2,6-7H2,1,3-5H3;1-4H,(H,13,14);3-4H2,1-2H3;1-2H3/t11?,12?,14-,15?,19?;;;;/m1..../s1
InChIKeyIALWSTWYHWPBQM-KCSGXUPDSA-N
XLogP14.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.12
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene with MolForge

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-(3-methyl-2-bicyclo[2.2.1]heptanyl)-1,3-benzothiazole-7-carboxamide;3-pentyl-3-propylcyclobutane-1-carboxylic acid
CID 177139255
1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide
CID 177139382
N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide
CID 177139172
ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 177139380
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 177031630
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
N-[3-methyl-4-(trifluoromethyl)phenyl]formamide
CID 142387877
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
ethane;ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
CID 142053483
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812

Frequently Asked Questions

What is the IUPAC name of butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene?
The IUPAC name of butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene (CID 177139446) is butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene.
What is the SMILES notation for butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene?
The canonical SMILES for butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene is C=C(C)CC(C)C(C)CC.CC.CCC(C)c1ccc2nc(C)sc2c1C(=O)NC1C2CC[C@H](C2)C1C.CCCC.O=CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene?
The InChIKey is IALWSTWYHWPBQM-KCSGXUPDSA-N. The full InChI is InChI=1S/C21H28N2OS.C10H20.C8H5F4NO.C4H10.C2H6/c1-5-11(2)16-8-9-17-20(25-13(4)22-17)18(16)21(24)23-19-12(3)14-6-7-15(19)10-14;1-6-9(4)10(5)7-8(2)3;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-3-4-2;1-2/h8-9,11-12,14-15,19H,5-7,10H2,1-4H3,(H,23,24);9-10H,2,6-7H2,1,3-5H3;1-4H,(H,13,14);3-4H2,1-2H3;1-2H3/t11?,12?,14-,15?,19?;;;;/m1..../s1.
What are the key properties of butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene?
butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene has a molecular weight of 792.12 g/mol, XLogP of 14.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-butan-2-yl-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide;ethane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;2,4,5-trimethylhept-1-ene is sourced from PubChem (CID 177139446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).