[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate

C23H31FN4O3 — CID 135379838

IUPAC[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate
SMILESCC(C1CC1)N(C)C(=O)OCc1c(-c2ccc(OC3CCCCC3)c(F)c2)nnn1C
InChIInChI=1S/C23H31FN4O3/c1-15(16-9-10-16)27(2)23(29)30-14-20-22(25-26-28(20)3)17-11-12-21(19(24)13-17)31-18-7-5-4-6-8-18/h11-13,15-16,18H,4-10,14H2,1-3H3
InChIKeyUAPYLMVRCHFHSN-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.70
Rot. Bonds7

About [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate

[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate (PubChem CID 135379838) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate
PubChem CID135379838
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate
SMILESCC(C1CC1)N(C)C(=O)OCc1c(-c2ccc(OC3CCCCC3)c(F)c2)nnn1C
InChIInChI=1S/C23H31FN4O3/c1-15(16-9-10-16)27(2)23(29)30-14-20-22(25-26-28(20)3)17-11-12-21(19(24)13-17)31-18-7-5-4-6-8-18/h11-13,15-16,18H,4-10,14H2,1-3H3
InChIKeyUAPYLMVRCHFHSN-UHFFFAOYSA-N
XLogP4.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate?
The IUPAC name of [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate (CID 135379838) is [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate.
What is the SMILES notation for [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate?
The canonical SMILES for [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate is CC(C1CC1)N(C)C(=O)OCc1c(-c2ccc(OC3CCCCC3)c(F)c2)nnn1C.
What is the InChIKey of [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate?
The InChIKey is UAPYLMVRCHFHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-15(16-9-10-16)27(2)23(29)30-14-20-22(25-26-28(20)3)17-11-12-21(19(24)13-17)31-18-7-5-4-6-8-18/h11-13,15-16,18H,4-10,14H2,1-3H3.
What are the key properties of [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate?
[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate has a molecular weight of 430.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate is sourced from PubChem (CID 135379838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).