N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide

C23H18ClF3N4O2S — CID 70691726

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(C(F)(F)F)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H18ClF3N4O2S/c1-13(21(32)30-20-17(24)11-14(12-28-20)23(25,26)27)34-22-29-18-5-3-4-6-19(18)31(22)15-7-9-16(33-2)10-8-15/h3-13H,1-2H3,(H,28,30,32)
InChIKeyPZUMGIGPPOZIFM-UHFFFAOYSA-N
MW506.94 g/mol
LogP6.22
Rot. Bonds6

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 70691726) has the molecular formula C23H18ClF3N4O2S and a molecular weight of 506.94 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID70691726
Molecular FormulaC23H18ClF3N4O2S
Molecular Weight506.94 g/mol
Exact Mass506.08
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ncc(C(F)(F)F)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H18ClF3N4O2S/c1-13(21(32)30-20-17(24)11-14(12-28-20)23(25,26)27)34-22-29-18-5-3-4-6-19(18)31(22)15-7-9-16(33-2)10-8-15/h3-13H,1-2H3,(H,28,30,32)
InChIKeyPZUMGIGPPOZIFM-UHFFFAOYSA-N
XLogP6.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide (CID 70691726) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3ncc(C(F)(F)F)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is PZUMGIGPPOZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c1-13(21(32)30-20-17(24)11-14(12-28-20)23(25,26)27)34-22-29-18-5-3-4-6-19(18)31(22)15-7-9-16(33-2)10-8-15/h3-13H,1-2H3,(H,28,30,32).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 506.94 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 70691726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).