(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H34Cl2FN3O4 — CID 67324918

IUPAC(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccc(F)cc1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O4/c1-29(11-12-29)27(38)36-13-9-20(10-14-36)26(37)30(18-34-16-23(30)21-5-8-24(31)25(32)15-21)35(2)28(39)40-17-19-3-6-22(33)7-4-19/h3-8,15,20,23,34H,9-14,16-18H2,1-2H3/t23-,30+/m1/s1
InChIKeyADJMLTRHQHIMKU-DJUQAAIZSA-N
MW590.52 g/mol
LogP5.43
Rot. Bonds7

About (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324918) has the molecular formula C30H34Cl2FN3O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324918
Molecular FormulaC30H34Cl2FN3O4
Molecular Weight590.52 g/mol
Exact Mass589.19
IUPAC Name(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccc(F)cc1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O4/c1-29(11-12-29)27(38)36-13-9-20(10-14-36)26(37)30(18-34-16-23(30)21-5-8-24(31)25(32)15-21)35(2)28(39)40-17-19-3-6-22(33)7-4-19/h3-8,15,20,23,34H,9-14,16-18H2,1-2H3/t23-,30+/m1/s1
InChIKeyADJMLTRHQHIMKU-DJUQAAIZSA-N
XLogP5.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324918) is (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCc1ccc(F)cc1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is ADJMLTRHQHIMKU-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O4/c1-29(11-12-29)27(38)36-13-9-20(10-14-36)26(37)30(18-34-16-23(30)21-5-8-24(31)25(32)15-21)35(2)28(39)40-17-19-3-6-22(33)7-4-19/h3-8,15,20,23,34H,9-14,16-18H2,1-2H3/t23-,30+/m1/s1.
What are the key properties of (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 590.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).