methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate

C24H27ClFNO4 — CID 67375742

IUPACmethyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)c(F)cc2C)CCC(OC)CC1
InChIInChI=1S/C24H27ClFNO4/c1-15-12-21(26)20(16-4-6-18(25)7-5-16)13-17(15)14-22(28)27-24(23(29)31-3)10-8-19(30-2)9-11-24/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,27,28)
InChIKeyXJMXVJJADUOBQX-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.61
Rot. Bonds6

About methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate

methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate (PubChem CID 67375742) has the molecular formula C24H27ClFNO4 and a molecular weight of 447.93 g/mol. Its IUPAC name is methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate
PubChem CID67375742
Molecular FormulaC24H27ClFNO4
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Namemethyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)c(F)cc2C)CCC(OC)CC1
InChIInChI=1S/C24H27ClFNO4/c1-15-12-21(26)20(16-4-6-18(25)7-5-16)13-17(15)14-22(28)27-24(23(29)31-3)10-8-19(30-2)9-11-24/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,27,28)
InChIKeyXJMXVJJADUOBQX-UHFFFAOYSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate (CID 67375742) is methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2cc(-c3ccc(Cl)cc3)c(F)cc2C)CCC(OC)CC1.
What is the InChIKey of methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The InChIKey is XJMXVJJADUOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO4/c1-15-12-21(26)20(16-4-6-18(25)7-5-16)13-17(15)14-22(28)27-24(23(29)31-3)10-8-19(30-2)9-11-24/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,27,28).
What are the key properties of methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate has a molecular weight of 447.93 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]acetyl]amino]-4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 67375742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).