N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H18ClF3N4OS — CID 59579997

IUPACN-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCC(CNC(=O)c1sc(-c2ncccn2)nc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N4OS/c1-2-4-13(12-5-7-14(21)8-6-12)11-27-18(29)15-16(20(22,23)24)28-19(30-15)17-25-9-3-10-26-17/h3,5-10,13H,2,4,11H2,1H3,(H,27,29)
InChIKeyQNUPPHXOAOBYEI-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.59
Rot. Bonds7

About N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59579997) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID59579997
Molecular FormulaC20H18ClF3N4OS
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC NameN-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCCC(CNC(=O)c1sc(-c2ncccn2)nc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N4OS/c1-2-4-13(12-5-7-14(21)8-6-12)11-27-18(29)15-16(20(22,23)24)28-19(30-15)17-25-9-3-10-26-17/h3,5-10,13H,2,4,11H2,1H3,(H,27,29)
InChIKeyQNUPPHXOAOBYEI-UHFFFAOYSA-N
XLogP5.59
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 59579997) is N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCCC(CNC(=O)c1sc(-c2ncccn2)nc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is QNUPPHXOAOBYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c1-2-4-13(12-5-7-14(21)8-6-12)11-27-18(29)15-16(20(22,23)24)28-19(30-15)17-25-9-3-10-26-17/h3,5-10,13H,2,4,11H2,1H3,(H,27,29).
What are the key properties of N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)pentyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59579997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).