methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate

C30H24ClF3N4O4 — CID 171393932

IUPACmethyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate
SMILESCCC(c1ccc2cc(C(=O)OC)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C30H24ClF3N4O4/c1-4-24(19-7-5-18-12-20(29(40)42-3)8-6-17(18)11-19)37-15-26(41-2)23(14-28(37)39)22-13-21(31)9-10-25(22)38-16-27(35-36-38)30(32,33)34/h5-16,24H,4H2,1-3H3
InChIKeyIHIKUKRTPBNPNE-UHFFFAOYSA-N
MW596.99 g/mol
LogP6.72
Rot. Bonds7

About methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate

methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate (PubChem CID 171393932) has the molecular formula C30H24ClF3N4O4 and a molecular weight of 596.99 g/mol. Its IUPAC name is methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate
PubChem CID171393932
Molecular FormulaC30H24ClF3N4O4
Molecular Weight596.99 g/mol
Exact Mass596.14
IUPAC Namemethyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate
SMILESCCC(c1ccc2cc(C(=O)OC)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C30H24ClF3N4O4/c1-4-24(19-7-5-18-12-20(29(40)42-3)8-6-17(18)11-19)37-15-26(41-2)23(14-28(37)39)22-13-21(31)9-10-25(22)38-16-27(35-36-38)30(32,33)34/h5-16,24H,4H2,1-3H3
InChIKeyIHIKUKRTPBNPNE-UHFFFAOYSA-N
XLogP6.72
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate (CID 171393932) is methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate is CCC(c1ccc2cc(C(=O)OC)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.
What is the InChIKey of methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate?
The InChIKey is IHIKUKRTPBNPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O4/c1-4-24(19-7-5-18-12-20(29(40)42-3)8-6-17(18)11-19)37-15-26(41-2)23(14-28(37)39)22-13-21(31)9-10-25(22)38-16-27(35-36-38)30(32,33)34/h5-16,24H,4H2,1-3H3.
What are the key properties of methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate?
methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate has a molecular weight of 596.99 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate is sourced from PubChem (CID 171393932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).