(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H34Cl2FN3O5 — CID 76753255

IUPAC(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOCC1(C(=O)N2CCC(C(=O)N3CC(c4ccc(Cl)c(Cl)c4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C30H34Cl2FN3O5/c1-34(29(39)41-22-6-4-21(33)5-7-22)26-17-36(16-23(26)20-3-8-24(31)25(32)15-20)27(37)19-9-13-35(14-10-19)28(38)30(11-12-30)18-40-2/h3-8,15,19,23,26H,9-14,16-18H2,1-2H3
InChIKeySCMMYIFTUHXWQZ-UHFFFAOYSA-N
MW606.52 g/mol
LogP5.22
Rot. Bonds7

About (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76753255) has the molecular formula C30H34Cl2FN3O5 and a molecular weight of 606.52 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID76753255
Molecular FormulaC30H34Cl2FN3O5
Molecular Weight606.52 g/mol
Exact Mass605.19
IUPAC Name(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOCC1(C(=O)N2CCC(C(=O)N3CC(c4ccc(Cl)c(Cl)c4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)CC1
InChIInChI=1S/C30H34Cl2FN3O5/c1-34(29(39)41-22-6-4-21(33)5-7-22)26-17-36(16-23(26)20-3-8-24(31)25(32)15-20)27(37)19-9-13-35(14-10-19)28(38)30(11-12-30)18-40-2/h3-8,15,19,23,26H,9-14,16-18H2,1-2H3
InChIKeySCMMYIFTUHXWQZ-UHFFFAOYSA-N
XLogP5.22
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731
(4-fluorophenyl) N-[1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75988709
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302999
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58302995
2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 76753255) is (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is COCC1(C(=O)N2CCC(C(=O)N3CC(c4ccc(Cl)c(Cl)c4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)CC1.
What is the InChIKey of (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SCMMYIFTUHXWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O5/c1-34(29(39)41-22-6-4-21(33)5-7-22)26-17-36(16-23(26)20-3-8-24(31)25(32)15-20)27(37)19-9-13-35(14-10-19)28(38)30(11-12-30)18-40-2/h3-8,15,19,23,26H,9-14,16-18H2,1-2H3.
What are the key properties of (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 606.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76753255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).