methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C29H27FN4O4 — CID 72704619

IUPACmethyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H27FN4O4/c1-18(19-7-5-4-6-8-19)38-28(36)31-26-25(32-33-34(26)2)23-14-11-21(17-24(23)30)20-9-12-22(13-10-20)29(15-16-29)27(35)37-3/h4-14,17-18H,15-16H2,1-3H3,(H,31,36)/t18-/m1/s1
InChIKeyXUKSHLCUXSONSG-GOSISDBHSA-N
MW514.56 g/mol
LogP5.80
Rot. Bonds7

About methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 72704619) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID72704619
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Namemethyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H27FN4O4/c1-18(19-7-5-4-6-8-19)38-28(36)31-26-25(32-33-34(26)2)23-14-11-21(17-24(23)30)20-9-12-22(13-10-20)29(15-16-29)27(35)37-3/h4-14,17-18H,15-16H2,1-3H3,(H,31,36)/t18-/m1/s1
InChIKeyXUKSHLCUXSONSG-GOSISDBHSA-N
XLogP5.80
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 72704619) is methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XUKSHLCUXSONSG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-18(19-7-5-4-6-8-19)38-28(36)31-26-25(32-33-34(26)2)23-14-11-21(17-24(23)30)20-9-12-22(13-10-20)29(15-16-29)27(35)37-3/h4-14,17-18H,15-16H2,1-3H3,(H,31,36)/t18-/m1/s1.
What are the key properties of methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-fluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 72704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).