(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

C32H39FN2O4 — CID 90946266

IUPAC(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
SMILESCc1ccc(-c2c(CC(=O)OCc3ccc(F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H39FN2O4/c1-20(2)16-28-27(18-34-31(37)39-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)35-28)17-29(36)38-19-23-10-14-25(33)15-11-23/h8-15,20H,16-19H2,1-7H3,(H,34,37)
InChIKeyICVBWYQQRQTAGT-UHFFFAOYSA-N
MW534.67 g/mol
LogP7.01
Rot. Bonds9

About (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate

(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (PubChem CID 90946266) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
PubChem CID90946266
Molecular FormulaC32H39FN2O4
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
SMILESCc1ccc(-c2c(CC(=O)OCc3ccc(F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H39FN2O4/c1-20(2)16-28-27(18-34-31(37)39-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)35-28)17-29(36)38-19-23-10-14-25(33)15-11-23/h8-15,20H,16-19H2,1-7H3,(H,34,37)
InChIKeyICVBWYQQRQTAGT-UHFFFAOYSA-N
XLogP7.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The IUPAC name of (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate (CID 90946266) is (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is Cc1ccc(-c2c(CC(=O)OCc3ccc(F)cc3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
The InChIKey is ICVBWYQQRQTAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-20(2)16-28-27(18-34-31(37)39-32(5,6)7)30(24-12-8-21(3)9-13-24)26(22(4)35-28)17-29(36)38-19-23-10-14-25(33)15-11-23/h8-15,20H,16-19H2,1-7H3,(H,34,37).
What are the key properties of (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate?
(4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate has a molecular weight of 534.67 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate is sourced from PubChem (CID 90946266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).