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

C39H51F4N3O5S — CID 177139255

IUPACN-[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
SMILESCCCCCC1(CCC)CC(C(=O)O)C1.COc1ccc2nc(C)sc2c1C(=O)NC1C2CCC(C2)C1C.O=CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H22N2O2S.C13H24O2.C8H5F4NO/c1-9-11-4-5-12(8-11)16(9)20-18(21)15-14(22-3)7-6-13-17(15)23-10(2)19-13;1-3-5-6-8-13(7-4-2)9-11(10-13)12(14)15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h6-7,9,11-12,16H,4-5,8H2,1-3H3,(H,20,21);11H,3-10H2,1-2H3,(H,14,15);1-4H,(H,13,14)
InChIKeyVUPHHUVXPWGBSU-UHFFFAOYSA-N
MW749.91 g/mol
LogP10.04
Rot. Bonds12

About 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

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 (PubChem CID 177139255) has the molecular formula C39H51F4N3O5S and a molecular weight of 749.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177139255
Molecular FormulaC39H51F4N3O5S
Molecular Weight749.91 g/mol
Exact Mass749.35
IUPAC NameN-[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
SMILESCCCCCC1(CCC)CC(C(=O)O)C1.COc1ccc2nc(C)sc2c1C(=O)NC1C2CCC(C2)C1C.O=CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H22N2O2S.C13H24O2.C8H5F4NO/c1-9-11-4-5-12(8-11)16(9)20-18(21)15-14(22-3)7-6-13-17(15)23-10(2)19-13;1-3-5-6-8-13(7-4-2)9-11(10-13)12(14)15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h6-7,9,11-12,16H,4-5,8H2,1-3H3,(H,20,21);11H,3-10H2,1-2H3,(H,14,15);1-4H,(H,13,14)
InChIKeyVUPHHUVXPWGBSU-UHFFFAOYSA-N
XLogP10.04
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 177139380
1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 58791317
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide
CID 177031496
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
CID 177139329
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1(CCC)CC(C(=O)O)C1.COc1ccc2nc(C)sc2c1C(=O)NC1C2CCC(C2)C1C.O=CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is VUPHHUVXPWGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S.C13H24O2.C8H5F4NO/c1-9-11-4-5-12(8-11)16(9)20-18(21)15-14(22-3)7-6-13-17(15)23-10(2)19-13;1-3-5-6-8-13(7-4-2)9-11(10-13)12(14)15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h6-7,9,11-12,16H,4-5,8H2,1-3H3,(H,20,21);11H,3-10H2,1-2H3,(H,14,15);1-4H,(H,13,14).
What are the key properties of 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?
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 has a molecular weight of 749.91 g/mol, XLogP of 10.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177139255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).