2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate

C35H32ClF3N3O4S- — CID 154514583

IUPAC2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(SCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)C(=O)[O-]
InChIInChI=1S/C35H33ClF3N3O4S/c1-33(2,3)34(4,32(45)46)47-20-22-8-5-9-23(15-22)31(44)42-28-12-11-26(36)18-27(28)29-17-24(13-14-40-29)30(43)41-19-21-7-6-10-25(16-21)35(37,38)39/h5-18H,19-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/p-1
InChIKeyIHSFIALXYDMGJB-UHFFFAOYSA-M
MW683.17 g/mol
LogP7.39
Rot. Bonds10

About 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate

2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate (PubChem CID 154514583) has the molecular formula C35H32ClF3N3O4S- and a molecular weight of 683.17 g/mol. Its IUPAC name is 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
PubChem CID154514583
Molecular FormulaC35H32ClF3N3O4S-
Molecular Weight683.17 g/mol
Exact Mass682.18
IUPAC Name2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(SCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)C(=O)[O-]
InChIInChI=1S/C35H33ClF3N3O4S/c1-33(2,3)34(4,32(45)46)47-20-22-8-5-9-23(15-22)31(44)42-28-12-11-26(36)18-27(28)29-17-24(13-14-40-29)30(43)41-19-21-7-6-10-25(16-21)35(37,38)39/h5-18H,19-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/p-1
InChIKeyIHSFIALXYDMGJB-UHFFFAOYSA-M
XLogP7.39
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.17
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate with MolForge

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Related Compounds

2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129
3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid
CID 123184806
1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 87061130
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87060930
3-[[3-[[2-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587966
methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 66586785
N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide
CID 66586991
2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588119
2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 123879925

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate?
The IUPAC name of 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate (CID 154514583) is 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate?
The canonical SMILES for 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(SCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)C(=O)[O-].
What is the InChIKey of 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate?
The InChIKey is IHSFIALXYDMGJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33ClF3N3O4S/c1-33(2,3)34(4,32(45)46)47-20-22-8-5-9-23(15-22)31(44)42-28-12-11-26(36)18-27(28)29-17-24(13-14-40-29)30(43)41-19-21-7-6-10-25(16-21)35(37,38)39/h5-18H,19-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/p-1.
What are the key properties of 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate?
2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate has a molecular weight of 683.17 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate is sourced from PubChem (CID 154514583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).