4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide

C33H28F6N2O2S2 — CID 101440815

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H](C)c2ccccc2)cc1C1=C(c2cc(C(=O)N[C@@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H28F6N2O2S2/c1-17(21-11-7-5-8-12-21)40-29(42)25-15-23(19(3)44-25)27-28(32(36,37)33(38,39)31(27,34)35)24-16-26(45-20(24)4)30(43)41-18(2)22-13-9-6-10-14-22/h5-18H,1-4H3,(H,40,42)(H,41,43)/t17-,18-/m0/s1
InChIKeyPHNJUWMCPVWEAK-ROUUACIJSA-N
MW662.72 g/mol
LogP9.24
Rot. Bonds8

About 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide

4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 101440815) has the molecular formula C33H28F6N2O2S2 and a molecular weight of 662.72 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID101440815
Molecular FormulaC33H28F6N2O2S2
Molecular Weight662.72 g/mol
Exact Mass662.15
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N[C@@H](C)c2ccccc2)cc1C1=C(c2cc(C(=O)N[C@@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H28F6N2O2S2/c1-17(21-11-7-5-8-12-21)40-29(42)25-15-23(19(3)44-25)27-28(32(36,37)33(38,39)31(27,34)35)24-16-26(45-20(24)4)30(43)41-18(2)22-13-9-6-10-14-22/h5-18H,1-4H3,(H,40,42)(H,41,43)/t17-,18-/m0/s1
InChIKeyPHNJUWMCPVWEAK-ROUUACIJSA-N
XLogP9.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 42906351
5-chloro-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 9330177
N-[(1R)-1-(4-bromophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 31495830
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-imidazo[1,2-b]pyridazin-3-yl-5-methylthiophene-2-carboxamide
CID 58046443
2-amino-4-(2-chloro-4-methylphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 70841486
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588
N-benzhydryl-4-ethyl-5-methylthiophene-2-carboxamide
CID 7536278
4-amino-N-[1-(4-ethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61140208

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide (CID 101440815) is 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide is Cc1sc(C(=O)N[C@@H](C)c2ccccc2)cc1C1=C(c2cc(C(=O)N[C@@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is PHNJUWMCPVWEAK-ROUUACIJSA-N. The full InChI is InChI=1S/C33H28F6N2O2S2/c1-17(21-11-7-5-8-12-21)40-29(42)25-15-23(19(3)44-25)27-28(32(36,37)33(38,39)31(27,34)35)24-16-26(45-20(24)4)30(43)41-18(2)22-13-9-6-10-14-22/h5-18H,1-4H3,(H,40,42)(H,41,43)/t17-,18-/m0/s1.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide?
4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 662.72 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-5-methyl-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 101440815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).