6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide

C20H17ClF3N7O2 — CID 155212693

IUPAC6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)c(Cl)cc3o2)nc1
InChIInChI=1S/C20H17ClF3N7O2/c1-3-25-18(32)11-4-5-16(26-8-11)31-17(27-9-28-31)10(2)29-19-30-14-6-12(20(22,23)24)13(21)7-15(14)33-19/h4-10H,3H2,1-2H3,(H,25,32)(H,29,30)/t10-/m0/s1
InChIKeyNYMLUCOYIZQDQZ-JTQLQIEISA-N
MW479.85 g/mol
LogP4.40
Rot. Bonds6

About 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide

6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 155212693) has the molecular formula C20H17ClF3N7O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
PubChem CID155212693
Molecular FormulaC20H17ClF3N7O2
Molecular Weight479.85 g/mol
Exact Mass479.11
IUPAC Name6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)c(Cl)cc3o2)nc1
InChIInChI=1S/C20H17ClF3N7O2/c1-3-25-18(32)11-4-5-16(26-8-11)31-17(27-9-28-31)10(2)29-19-30-14-6-12(20(22,23)24)13(21)7-15(14)33-19/h4-10H,3H2,1-2H3,(H,25,32)(H,29,30)/t10-/m0/s1
InChIKeyNYMLUCOYIZQDQZ-JTQLQIEISA-N
XLogP4.40
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide (CID 155212693) is 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)c(Cl)cc3o2)nc1.
What is the InChIKey of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide?
The InChIKey is NYMLUCOYIZQDQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17ClF3N7O2/c1-3-25-18(32)11-4-5-16(26-8-11)31-17(27-9-28-31)10(2)29-19-30-14-6-12(20(22,23)24)13(21)7-15(14)33-19/h4-10H,3H2,1-2H3,(H,25,32)(H,29,30)/t10-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide?
6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 479.85 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 155212693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).