4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide

C30H35F3N2O4S2 — CID 123427919

IUPAC4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide
SMILESCCc1c(C(=O)NCC2(O)CCC2)sc(-c2ccc(S(=O)(=O)NC(C)C(F)(F)F)c3ccccc23)c1CC1CCC1
InChIInChI=1S/C30H35F3N2O4S2/c1-3-20-24(16-19-8-6-9-19)26(40-27(20)28(36)34-17-29(37)14-7-15-29)23-12-13-25(22-11-5-4-10-21(22)23)41(38,39)35-18(2)30(31,32)33/h4-5,10-13,18-19,35,37H,3,6-9,14-17H2,1-2H3,(H,34,36)
InChIKeyBUOLFFNKPQWUGD-UHFFFAOYSA-N
MW608.75 g/mol
LogP6.35
Rot. Bonds10

About 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide

4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide (PubChem CID 123427919) has the molecular formula C30H35F3N2O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide
PubChem CID123427919
Molecular FormulaC30H35F3N2O4S2
Molecular Weight608.75 g/mol
Exact Mass608.20
IUPAC Name4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide
SMILESCCc1c(C(=O)NCC2(O)CCC2)sc(-c2ccc(S(=O)(=O)NC(C)C(F)(F)F)c3ccccc23)c1CC1CCC1
InChIInChI=1S/C30H35F3N2O4S2/c1-3-20-24(16-19-8-6-9-19)26(40-27(20)28(36)34-17-29(37)14-7-15-29)23-12-13-25(22-11-5-4-10-21(22)23)41(38,39)35-18(2)30(31,32)33/h4-5,10-13,18-19,35,37H,3,6-9,14-17H2,1-2H3,(H,34,36)
InChIKeyBUOLFFNKPQWUGD-UHFFFAOYSA-N
XLogP6.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185878
4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 118186068
4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid
CID 123876772
4-[2-(hydrazinecarbonyl)-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]naphthalene-1-sulfonamide
CID 121303876
3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302210
4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
ethyl 4-(4-methylpiperidine-1-carbonyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxylate
CID 121308371
2-[2-[4-(4-methylpiperidine-1-carbonyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]hydrazinyl]-2-oxoacetamide
CID 121303706
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
3-[5-[4-[(3,3-difluorocyclobutyl)methyl]-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302175
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 161022539

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide?
The IUPAC name of 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide (CID 123427919) is 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide is CCc1c(C(=O)NCC2(O)CCC2)sc(-c2ccc(S(=O)(=O)NC(C)C(F)(F)F)c3ccccc23)c1CC1CCC1.
What is the InChIKey of 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide?
The InChIKey is BUOLFFNKPQWUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O4S2/c1-3-20-24(16-19-8-6-9-19)26(40-27(20)28(36)34-17-29(37)14-7-15-29)23-12-13-25(22-11-5-4-10-21(22)23)41(38,39)35-18(2)30(31,32)33/h4-5,10-13,18-19,35,37H,3,6-9,14-17H2,1-2H3,(H,34,36).
What are the key properties of 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide?
4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123427919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).