[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C23H27Cl2F2N3O4 — CID 123777176

IUPAC[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F2N3O4/c1-29(21(33)34)23(12-28-11-16(23)14-2-3-17(24)18(25)8-14)19(31)13-4-6-30(7-5-13)20(32)15-9-22(26,27)10-15/h2-3,8,13,15-16,28H,4-7,9-12H2,1H3,(H,33,34)/t16-,23+/m0/s1
InChIKeyFNVGKMDGKXZLJM-QMHKHESXSA-N
MW518.39 g/mol
LogP3.88
Rot. Bonds5

About [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123777176) has the molecular formula C23H27Cl2F2N3O4 and a molecular weight of 518.39 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123777176
Molecular FormulaC23H27Cl2F2N3O4
Molecular Weight518.39 g/mol
Exact Mass517.13
IUPAC Name[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F2N3O4/c1-29(21(33)34)23(12-28-11-16(23)14-2-3-17(24)18(25)8-14)19(31)13-4-6-30(7-5-13)20(32)15-9-22(26,27)10-15/h2-3,8,13,15-16,28H,4-7,9-12H2,1H3,(H,33,34)/t16-,23+/m0/s1
InChIKeyFNVGKMDGKXZLJM-QMHKHESXSA-N
XLogP3.88
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123305690
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
(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-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123955959
(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
(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325440
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
[(3S,4R)-4-(4-fluorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123943814
[(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-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67247683
(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324512

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123777176) is [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is FNVGKMDGKXZLJM-QMHKHESXSA-N. The full InChI is InChI=1S/C23H27Cl2F2N3O4/c1-29(21(33)34)23(12-28-11-16(23)14-2-3-17(24)18(25)8-14)19(31)13-4-6-30(7-5-13)20(32)15-9-22(26,27)10-15/h2-3,8,13,15-16,28H,4-7,9-12H2,1H3,(H,33,34)/t16-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 518.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123777176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).