(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

C32H33Cl2FN4O4 — CID 53245788

IUPAC(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2FN4O4/c1-3-39(32(42)43-25-8-6-24(35)7-9-25)29-19-38(18-26(29)22-4-10-27(33)28(34)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/m0/s1
InChIKeyMBEFXMMFCSKMMQ-LITSAYRRSA-N
MW627.54 g/mol
LogP6.46
Rot. Bonds7

About (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53245788) has the molecular formula C32H33Cl2FN4O4 and a molecular weight of 627.54 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID53245788
Molecular FormulaC32H33Cl2FN4O4
Molecular Weight627.54 g/mol
Exact Mass626.19
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2FN4O4/c1-3-39(32(42)43-25-8-6-24(35)7-9-25)29-19-38(18-26(29)22-4-10-27(33)28(34)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/m0/s1
InChIKeyMBEFXMMFCSKMMQ-LITSAYRRSA-N
XLogP6.46
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 53245788) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(C)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is MBEFXMMFCSKMMQ-LITSAYRRSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O4/c1-3-39(32(42)43-25-8-6-24(35)7-9-25)29-19-38(18-26(29)22-4-10-27(33)28(34)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 627.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53245788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).