N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide

C19H13ClF3IN2OS — CID 66798027

IUPACN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide
SMILESO=C(NC(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1)c1sccc1I
InChIInChI=1S/C19H13ClF3IN2OS/c20-13-8-12(19(21,22)23)10-25-16(13)9-15(11-4-2-1-3-5-11)26-18(27)17-14(24)6-7-28-17/h1-8,10,15H,9H2,(H,26,27)
InChIKeyUHRHCUUJROTESZ-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.13
Rot. Bonds5

About N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide (PubChem CID 66798027) has the molecular formula C19H13ClF3IN2OS and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide
PubChem CID66798027
Molecular FormulaC19H13ClF3IN2OS
Molecular Weight536.74 g/mol
Exact Mass535.94
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide
SMILESO=C(NC(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1)c1sccc1I
InChIInChI=1S/C19H13ClF3IN2OS/c20-13-8-12(19(21,22)23)10-25-16(13)9-15(11-4-2-1-3-5-11)26-18(27)17-14(24)6-7-28-17/h1-8,10,15H,9H2,(H,26,27)
InChIKeyUHRHCUUJROTESZ-UHFFFAOYSA-N
XLogP6.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide (CID 66798027) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide is O=C(NC(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1)c1sccc1I.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide?
The InChIKey is UHRHCUUJROTESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3IN2OS/c20-13-8-12(19(21,22)23)10-25-16(13)9-15(11-4-2-1-3-5-11)26-18(27)17-14(24)6-7-28-17/h1-8,10,15H,9H2,(H,26,27).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide?
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethyl]-3-iodothiophene-2-carboxamide is sourced from PubChem (CID 66798027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).