methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate

C26H31ClFNO5 — CID 90414740

IUPACmethyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1(OC)CCC(NC(=O)Cc2cc(-c3ccc(Cl)c(F)c3)ccc2C)(C(=O)OC)CC1
InChIInChI=1S/C26H31ClFNO5/c1-17-5-6-18(19-7-8-21(27)22(28)14-19)13-20(17)15-23(30)29-26(24(31)33-3)11-9-25(34-4,10-12-26)16-32-2/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,30)
InChIKeyMXWBTERDCHLBFH-UHFFFAOYSA-N
MW491.99 g/mol
LogP4.63
Rot. Bonds8

About methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate

methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate (PubChem CID 90414740) has the molecular formula C26H31ClFNO5 and a molecular weight of 491.99 g/mol. Its IUPAC name is methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate
PubChem CID90414740
Molecular FormulaC26H31ClFNO5
Molecular Weight491.99 g/mol
Exact Mass491.19
IUPAC Namemethyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1(OC)CCC(NC(=O)Cc2cc(-c3ccc(Cl)c(F)c3)ccc2C)(C(=O)OC)CC1
InChIInChI=1S/C26H31ClFNO5/c1-17-5-6-18(19-7-8-21(27)22(28)14-19)13-20(17)15-23(30)29-26(24(31)33-3)11-9-25(34-4,10-12-26)16-32-2/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,30)
InChIKeyMXWBTERDCHLBFH-UHFFFAOYSA-N
XLogP4.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate (CID 90414740) is methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate is COCC1(OC)CCC(NC(=O)Cc2cc(-c3ccc(Cl)c(F)c3)ccc2C)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is MXWBTERDCHLBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFNO5/c1-17-5-6-18(19-7-8-21(27)22(28)14-19)13-20(17)15-23(30)29-26(24(31)33-3)11-9-25(34-4,10-12-26)16-32-2/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,30).
What are the key properties of methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate?
methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 491.99 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]acetyl]amino]-4-methoxy-4-(methoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).