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

C29H37Cl2F2N3O4 — CID 67325115

IUPAC(3,3-difluorocyclopentyl)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)(F)C1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2F2N3O4/c1-27(9-10-27)25(38)36-11-6-19(7-12-36)24(37)29(17-34-15-21(29)20-3-4-22(30)23(31)13-20)35(2)26(39)40-16-18-5-8-28(32,33)14-18/h3-4,13,18-19,21,34H,5-12,14-17H2,1-2H3/t18?,21-,29+/m1/s1
InChIKeyJYTQJCNQQJSNJL-ABOULWAQSA-N
MW600.53 g/mol
LogP5.53
Rot. Bonds7

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

(3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325115) has the molecular formula C29H37Cl2F2N3O4 and a molecular weight of 600.53 g/mol. Its IUPAC name is (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325115
Molecular FormulaC29H37Cl2F2N3O4
Molecular Weight600.53 g/mol
Exact Mass599.21
IUPAC Name(3,3-difluorocyclopentyl)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)(F)C1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2F2N3O4/c1-27(9-10-27)25(38)36-11-6-19(7-12-36)24(37)29(17-34-15-21(29)20-3-4-22(30)23(31)13-20)35(2)26(39)40-16-18-5-8-28(32,33)14-18/h3-4,13,18-19,21,34H,5-12,14-17H2,1-2H3/t18?,21-,29+/m1/s1
InChIKeyJYTQJCNQQJSNJL-ABOULWAQSA-N
XLogP5.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-difluorocyclopentyl)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 (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325115) is (3,3-difluorocyclopentyl)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 (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (3,3-difluorocyclopentyl)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)(F)C1)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is JYTQJCNQQJSNJL-ABOULWAQSA-N. The full InChI is InChI=1S/C29H37Cl2F2N3O4/c1-27(9-10-27)25(38)36-11-6-19(7-12-36)24(37)29(17-34-15-21(29)20-3-4-22(30)23(31)13-20)35(2)26(39)40-16-18-5-8-28(32,33)14-18/h3-4,13,18-19,21,34H,5-12,14-17H2,1-2H3/t18?,21-,29+/m1/s1.
What are the key properties of (3,3-difluorocyclopentyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(3,3-difluorocyclopentyl)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 600.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclopentyl)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 67325115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).