(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H28ClFN4O4 — CID 67325341

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)CC#N)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClFN4O4/c1-32(26(36)37-22-8-6-21(29)7-9-22)27(17-31-16-23(27)18-2-4-20(28)5-3-18)25(35)19-11-14-33(15-12-19)24(34)10-13-30/h2-9,19,23,31H,10-12,14-17H2,1H3/t23-,27+/m0/s1
InChIKeyVEAAYJWLVONNKU-WNCULLNHSA-N
MW527.00 g/mol
LogP3.76
Rot. Bonds6

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325341) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325341
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)CC#N)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClFN4O4/c1-32(26(36)37-22-8-6-21(29)7-9-22)27(17-31-16-23(27)18-2-4-20(28)5-3-18)25(35)19-11-14-33(15-12-19)24(34)10-13-30/h2-9,19,23,31H,10-12,14-17H2,1H3/t23-,27+/m0/s1
InChIKeyVEAAYJWLVONNKU-WNCULLNHSA-N
XLogP3.76
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325341) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)CC#N)CC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is VEAAYJWLVONNKU-WNCULLNHSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-32(26(36)37-22-8-6-21(29)7-9-22)27(17-31-16-23(27)18-2-4-20(28)5-3-18)25(35)19-11-14-33(15-12-19)24(34)10-13-30/h2-9,19,23,31H,10-12,14-17H2,1H3/t23-,27+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 527.00 g/mol, XLogP of 3.76, 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)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).