4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C19H18F3N5O2S — CID 139360320

IUPAC4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2S/c1-11(30-18-26-23-10-27(18)2)12-5-4-6-13(7-12)24-17(28)15-8-14(29-3)9-16(25-15)19(20,21)22/h4-11H,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeyOPBKZNMQEORIOT-NSHDSACASA-N
MW437.45 g/mol
LogP4.34
Rot. Bonds6

About 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360320) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360320
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2S/c1-11(30-18-26-23-10-27(18)2)12-5-4-6-13(7-12)24-17(28)15-8-14(29-3)9-16(25-15)19(20,21)22/h4-11H,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeyOPBKZNMQEORIOT-NSHDSACASA-N
XLogP4.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360320) is 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OPBKZNMQEORIOT-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-11(30-18-26-23-10-27(18)2)12-5-4-6-13(7-12)24-17(28)15-8-14(29-3)9-16(25-15)19(20,21)22/h4-11H,1-3H3,(H,24,28)/t11-/m0/s1.
What are the key properties of 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).