2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide

C18H11ClF6N4O2S — CID 5100583

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
SMILESCn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF6N4O2S/c1-29-13(14(30)28-10-2-4-11(5-3-10)31-18(23,24)25)8-27-16(29)32-15-12(19)6-9(7-26-15)17(20,21)22/h2-8H,1H3,(H,28,30)
InChIKeyWHGQJWYULNFCDN-UHFFFAOYSA-N
MW496.82 g/mol
LogP5.79
Rot. Bonds5

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide (PubChem CID 5100583) has the molecular formula C18H11ClF6N4O2S and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
PubChem CID5100583
Molecular FormulaC18H11ClF6N4O2S
Molecular Weight496.82 g/mol
Exact Mass496.02
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
SMILESCn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF6N4O2S/c1-29-13(14(30)28-10-2-4-11(5-3-10)31-18(23,24)25)8-27-16(29)32-15-12(19)6-9(7-26-15)17(20,21)22/h2-8H,1H3,(H,28,30)
InChIKeyWHGQJWYULNFCDN-UHFFFAOYSA-N
XLogP5.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide (CID 5100583) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide is Cn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1Sc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide?
The InChIKey is WHGQJWYULNFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N4O2S/c1-29-13(14(30)28-10-2-4-11(5-3-10)31-18(23,24)25)8-27-16(29)32-15-12(19)6-9(7-26-15)17(20,21)22/h2-8H,1H3,(H,28,30).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide has a molecular weight of 496.82 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 5100583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).