2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C29H29F3N4O2S — CID 42797434

IUPAC2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N4O2S/c1-20-19-34(15-16-35(20)28(38)33-24-11-9-23(10-12-24)29(30,31)32)26(37)25-18-22-13-17-39-27(22)36(25)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-13,17-18,20H,5,8,14-16,19H2,1H3,(H,33,38)
InChIKeyFXAPPABRWWNVRH-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.73
Rot. Bonds6

About 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42797434) has the molecular formula C29H29F3N4O2S and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42797434
Molecular FormulaC29H29F3N4O2S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N4O2S/c1-20-19-34(15-16-35(20)28(38)33-24-11-9-23(10-12-24)29(30,31)32)26(37)25-18-22-13-17-39-27(22)36(25)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-13,17-18,20H,5,8,14-16,19H2,1H3,(H,33,38)
InChIKeyFXAPPABRWWNVRH-UHFFFAOYSA-N
XLogP6.73
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117173
(2S)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117172
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186
ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 42797470
(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117231
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
morpholin-4-yl-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
CID 7231189
(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
CID 7261312
(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 93117208
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283
1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42797434) is 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC1CN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FXAPPABRWWNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2S/c1-20-19-34(15-16-35(20)28(38)33-24-11-9-23(10-12-24)29(30,31)32)26(37)25-18-22-13-17-39-27(22)36(25)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-13,17-18,20H,5,8,14-16,19H2,1H3,(H,33,38).
What are the key properties of 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42797434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).