N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide

C22H17ClF3N3O4S — CID 19072615

IUPACN-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2ccc(Cl)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H17ClF3N3O4S/c1-32-16-4-3-5-17(33-2)19(16)20(30)29-21(31)28-12-6-9-18(27-11-12)34-13-7-8-15(23)14(10-13)22(24,25)26/h3-11H,1-2H3,(H2,28,29,30,31)
InChIKeyRERODWDEGNRHMH-UHFFFAOYSA-N
MW511.91 g/mol
LogP5.88
Rot. Bonds6

About N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide

N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide (PubChem CID 19072615) has the molecular formula C22H17ClF3N3O4S and a molecular weight of 511.91 g/mol. Its IUPAC name is N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
PubChem CID19072615
Molecular FormulaC22H17ClF3N3O4S
Molecular Weight511.91 g/mol
Exact Mass511.06
IUPAC NameN-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2ccc(Cl)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C22H17ClF3N3O4S/c1-32-16-4-3-5-17(33-2)19(16)20(30)29-21(31)28-12-6-9-18(27-11-12)34-13-7-8-15(23)14(10-13)22(24,25)26/h3-11H,1-2H3,(H2,28,29,30,31)
InChIKeyRERODWDEGNRHMH-UHFFFAOYSA-N
XLogP5.88
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethoxy-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912799
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912749
N-[[6-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dichlorobenzamide
CID 12912782
2,6-dichloro-N-[[6-(3-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912757
N-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 12912845
N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 57224277
N-[[6-(2,6-dichlorophenoxy)-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 12912829
2-chloro-6-methoxy-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912838
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 58267764
2,6-dichloro-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912773
2,6-dichloro-N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 57322394
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide (CID 19072615) is N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=O)Nc1ccc(Sc2ccc(Cl)c(C(F)(F)F)c2)nc1.
What is the InChIKey of N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide?
The InChIKey is RERODWDEGNRHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4S/c1-32-16-4-3-5-17(33-2)19(16)20(30)29-21(31)28-12-6-9-18(27-11-12)34-13-7-8-15(23)14(10-13)22(24,25)26/h3-11H,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide?
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide has a molecular weight of 511.91 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19072615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).