trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide

C17H18F2N2OS — CID 67181693

IUPACtrans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C17H18F2N2OS/c1-9-8-13(9)15(22)20-16-10(2)14(21-23-16)11-4-6-12(7-5-11)17(3,18)19/h4-7,9,13H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1
InChIKeyVAGHOXREOMUCLL-NOZJJQNGSA-N
MW336.41 g/mol
LogP4.82
Rot. Bonds4

About trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 67181693) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID67181693
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nametrans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C17H18F2N2OS/c1-9-8-13(9)15(22)20-16-10(2)14(21-23-16)11-4-6-12(7-5-11)17(3,18)19/h4-7,9,13H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1
InChIKeyVAGHOXREOMUCLL-NOZJJQNGSA-N
XLogP4.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide (CID 67181693) is trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide is Cc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C.
What is the InChIKey of trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is VAGHOXREOMUCLL-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-9-8-13(9)15(22)20-16-10(2)14(21-23-16)11-4-6-12(7-5-11)17(3,18)19/h4-7,9,13H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 67181693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).