N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

C30H34Cl2FN3O3 — CID 58009169

IUPACN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O3/c1-30(11-12-30)29(39)35-13-9-20(10-14-35)28(38)36-17-23(21-5-8-24(31)25(32)16-21)26(18-36)34(2)27(37)15-19-3-6-22(33)7-4-19/h3-8,16,20,23,26H,9-15,17-18H2,1-2H3/t23-,26+/m1/s1
InChIKeyNOIVHBITHIPDOC-BVAGGSTKSA-N
MW574.52 g/mol
LogP5.17
Rot. Bonds6

About N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 58009169) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID58009169
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O3/c1-30(11-12-30)29(39)35-13-9-20(10-14-35)28(38)36-17-23(21-5-8-24(31)25(32)16-21)26(18-36)34(2)27(37)15-19-3-6-22(33)7-4-19/h3-8,16,20,23,26H,9-15,17-18H2,1-2H3/t23-,26+/m1/s1
InChIKeyNOIVHBITHIPDOC-BVAGGSTKSA-N
XLogP5.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (CID 58009169) is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is NOIVHBITHIPDOC-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c1-30(11-12-30)29(39)35-13-9-20(10-14-35)28(38)36-17-23(21-5-8-24(31)25(32)16-21)26(18-36)34(2)27(37)15-19-3-6-22(33)7-4-19/h3-8,16,20,23,26H,9-15,17-18H2,1-2H3/t23-,26+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 574.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 58009169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).