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

C29H29Cl2FN4O4 — CID 67324512

IUPAC(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C#N)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl2FN4O4/c1-35(27(39)40-21-5-3-20(32)4-6-21)29(17-34-15-22(29)19-2-7-23(30)24(31)14-19)25(37)18-8-12-36(13-9-18)26(38)28(16-33)10-11-28/h2-7,14,18,22,34H,8-13,15,17H2,1H3/t22-,29+/m0/s1
InChIKeyWEJJOAFNUUQWCS-PZGXJGMVSA-N
MW587.48 g/mol
LogP4.80
Rot. Bonds6

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

(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324512) has the molecular formula C29H29Cl2FN4O4 and a molecular weight of 587.48 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324512
Molecular FormulaC29H29Cl2FN4O4
Molecular Weight587.48 g/mol
Exact Mass586.15
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C#N)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl2FN4O4/c1-35(27(39)40-21-5-3-20(32)4-6-21)29(17-34-15-22(29)19-2-7-23(30)24(31)14-19)25(37)18-8-12-36(13-9-18)26(38)28(16-33)10-11-28/h2-7,14,18,22,34H,8-13,15,17H2,1H3/t22-,29+/m0/s1
InChIKeyWEJJOAFNUUQWCS-PZGXJGMVSA-N
XLogP4.80
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl) N-[(3R,4S)-3-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325061
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325341
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325908
(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324781
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325440
[(3R)-oxolan-3-yl]methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324842
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325304

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 67324512) is (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C#N)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is WEJJOAFNUUQWCS-PZGXJGMVSA-N. The full InChI is InChI=1S/C29H29Cl2FN4O4/c1-35(27(39)40-21-5-3-20(32)4-6-21)29(17-34-15-22(29)19-2-7-23(30)24(31)14-19)25(37)18-8-12-36(13-9-18)26(38)28(16-33)10-11-28/h2-7,14,18,22,34H,8-13,15,17H2,1H3/t22-,29+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 587.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).