5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

C20H22ClF3N2OS — CID 70831912

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2Cl)sc1C(=O)NCCCN1CCCC1
InChIInChI=1S/C20H22ClF3N2OS/c1-13-11-17(15-12-14(20(22,23)24)5-6-16(15)21)28-18(13)19(27)25-7-4-10-26-8-2-3-9-26/h5-6,11-12H,2-4,7-10H2,1H3,(H,25,27)
InChIKeyCNOSYVOIJQBJCW-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.61
Rot. Bonds6

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide

5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (PubChem CID 70831912) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
PubChem CID70831912
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
SMILESCc1cc(-c2cc(C(F)(F)F)ccc2Cl)sc1C(=O)NCCCN1CCCC1
InChIInChI=1S/C20H22ClF3N2OS/c1-13-11-17(15-12-14(20(22,23)24)5-6-16(15)21)28-18(13)19(27)25-7-4-10-26-8-2-3-9-26/h5-6,11-12H,2-4,7-10H2,1H3,(H,25,27)
InChIKeyCNOSYVOIJQBJCW-UHFFFAOYSA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide (CID 70831912) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is Cc1cc(-c2cc(C(F)(F)F)ccc2Cl)sc1C(=O)NCCCN1CCCC1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
The InChIKey is CNOSYVOIJQBJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2OS/c1-13-11-17(15-12-14(20(22,23)24)5-6-16(15)21)28-18(13)19(27)25-7-4-10-26-8-2-3-9-26/h5-6,11-12H,2-4,7-10H2,1H3,(H,25,27).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide?
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 70831912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).