N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide

C14H17F3N2O3S — CID 97012914

IUPACN-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CC[C@](O)(C(F)(F)F)C1)c1cccs1
InChIInChI=1S/C14H17F3N2O3S/c15-14(16,17)13(22)5-7-19(9-13)11(20)4-1-6-18-12(21)10-3-2-8-23-10/h2-3,8,22H,1,4-7,9H2,(H,18,21)/t13-/m1/s1
InChIKeyTYBRAYGFESYMJQ-CYBMUJFWSA-N
MW350.36 g/mol
LogP1.78
Rot. Bonds5

About N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 97012914) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID97012914
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC NameN-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(NCCCC(=O)N1CC[C@](O)(C(F)(F)F)C1)c1cccs1
InChIInChI=1S/C14H17F3N2O3S/c15-14(16,17)13(22)5-7-19(9-13)11(20)4-1-6-18-12(21)10-3-2-8-23-10/h2-3,8,22H,1,4-7,9H2,(H,18,21)/t13-/m1/s1
InChIKeyTYBRAYGFESYMJQ-CYBMUJFWSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 55826913
2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid
CID 64605815
N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
CID 62047445
N-[4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 115775139
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 51180374
N-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 62916407
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 51180610
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[3-[(3S)-3-hydroxypiperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 107224907
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide (CID 97012914) is N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide is O=C(NCCCC(=O)N1CC[C@](O)(C(F)(F)F)C1)c1cccs1.
What is the InChIKey of N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is TYBRAYGFESYMJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c15-14(16,17)13(22)5-7-19(9-13)11(20)4-1-6-18-12(21)10-3-2-8-23-10/h2-3,8,22H,1,4-7,9H2,(H,18,21)/t13-/m1/s1.
What are the key properties of N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 97012914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).