(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H39FN4O5 — CID 11685817

IUPAC(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(Cc3ccccc3)CC2(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H39FN4O5/c1-2-18-38(33(40)44-24-27-8-14-32(15-9-27)39(42)43)31-16-19-36(20-17-31)22-29-23-37(21-26-6-4-3-5-7-26)25-34(29,41)28-10-12-30(35)13-11-28/h2-15,29,31,41H,1,16-25H2
InChIKeyXMNWQHQMFKKDCT-UHFFFAOYSA-N
MW602.71 g/mol
LogP5.34
Rot. Bonds11

About (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 11685817) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID11685817
Molecular FormulaC34H39FN4O5
Molecular Weight602.71 g/mol
Exact Mass602.29
IUPAC Name(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(Cc3ccccc3)CC2(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H39FN4O5/c1-2-18-38(33(40)44-24-27-8-14-32(15-9-27)39(42)43)31-16-19-36(20-17-31)22-29-23-37(21-26-6-4-3-5-7-26)25-34(29,41)28-10-12-30(35)13-11-28/h2-15,29,31,41H,1,16-25H2
InChIKeyXMNWQHQMFKKDCT-UHFFFAOYSA-N
XLogP5.34
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 11685817) is (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(Cc3ccccc3)CC2(O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is XMNWQHQMFKKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-2-18-38(33(40)44-24-27-8-14-32(15-9-27)39(42)43)31-16-19-36(20-17-31)22-29-23-37(21-26-6-4-3-5-7-26)25-34(29,41)28-10-12-30(35)13-11-28/h2-15,29,31,41H,1,16-25H2.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 602.71 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[1-benzyl-4-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).