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

C27H34Cl2F3N3O4 — CID 67324700

IUPAC4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2F3N3O4/c1-25(9-10-25)23(37)35-11-6-17(7-12-35)22(36)26(34(2)24(38)39-13-3-8-27(30,31)32)16-33-15-19(26)18-4-5-20(28)21(29)14-18/h4-5,14,17,19,33H,3,6-13,15-16H2,1-2H3/t19-,26+/m1/s1
InChIKeyWSXLFVKZMMFUPI-BCHFMIIMSA-N
MW592.49 g/mol
LogP5.44
Rot. Bonds8

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

4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324700) has the molecular formula C27H34Cl2F3N3O4 and a molecular weight of 592.49 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324700
Molecular FormulaC27H34Cl2F3N3O4
Molecular Weight592.49 g/mol
Exact Mass591.19
IUPAC Name4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2F3N3O4/c1-25(9-10-25)23(37)35-11-6-17(7-12-35)22(36)26(34(2)24(38)39-13-3-8-27(30,31)32)16-33-15-19(26)18-4-5-20(28)21(29)14-18/h4-5,14,17,19,33H,3,6-13,15-16H2,1-2H3/t19-,26+/m1/s1
InChIKeyWSXLFVKZMMFUPI-BCHFMIIMSA-N
XLogP5.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324700) is 4,4,4-trifluorobutyl 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 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is WSXLFVKZMMFUPI-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H34Cl2F3N3O4/c1-25(9-10-25)23(37)35-11-6-17(7-12-35)22(36)26(34(2)24(38)39-13-3-8-27(30,31)32)16-33-15-19(26)18-4-5-20(28)21(29)14-18/h4-5,14,17,19,33H,3,6-13,15-16H2,1-2H3/t19-,26+/m1/s1.
What are the key properties of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 592.49 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).