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

C30H35ClFN3O4 — CID 57414759

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClFN3O4/c1-29(14-15-29)27(37)34-16-12-20(13-17-34)26(36)35-18-25(30(2,19-35)21-4-6-22(31)7-5-21)33(3)28(38)39-24-10-8-23(32)9-11-24/h4-11,20,25H,12-19H2,1-3H3/t25-,30+/m1/s1
InChIKeySKFXOZIPSPLSBM-RNAHPLFWSA-N
MW556.08 g/mol
LogP5.12
Rot. Bonds5

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 57414759) has the molecular formula C30H35ClFN3O4 and a molecular weight of 556.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID57414759
Molecular FormulaC30H35ClFN3O4
Molecular Weight556.08 g/mol
Exact Mass555.23
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClFN3O4/c1-29(14-15-29)27(37)34-16-12-20(13-17-34)26(36)35-18-25(30(2,19-35)21-4-6-22(31)7-5-21)33(3)28(38)39-24-10-8-23(32)9-11-24/h4-11,20,25H,12-19H2,1-3H3/t25-,30+/m1/s1
InChIKeySKFXOZIPSPLSBM-RNAHPLFWSA-N
XLogP5.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302999
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 76528448
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 57414487
cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753343
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
1-cyclopropylethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302983
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234056
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 77252308
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 57414759) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SKFXOZIPSPLSBM-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H35ClFN3O4/c1-29(14-15-29)27(37)34-16-12-20(13-17-34)26(36)35-18-25(30(2,19-35)21-4-6-22(31)7-5-21)33(3)28(38)39-24-10-8-23(32)9-11-24/h4-11,20,25H,12-19H2,1-3H3/t25-,30+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 556.08 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 57414759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).