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

C25H29ClFN3O3 — CID 58312682

IUPAC(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccccc1F)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFN3O3/c1-2-30(25(32)33-23-6-4-3-5-21(23)27)22-16-29(24(31)18-11-13-28-14-12-18)15-20(22)17-7-9-19(26)10-8-17/h3-10,18,20,22,28H,2,11-16H2,1H3/t20-,22+/m0/s1
InChIKeyISLCDZNMIBPNHC-RBBKRZOGSA-N
MW473.98 g/mol
LogP4.29
Rot. Bonds5

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

(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 58312682) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID58312682
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccccc1F)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFN3O3/c1-2-30(25(32)33-23-6-4-3-5-21(23)27)22-16-29(24(31)18-11-13-28-14-12-18)15-20(22)17-7-9-19(26)10-8-17/h3-10,18,20,22,28H,2,11-16H2,1H3/t20-,22+/m0/s1
InChIKeyISLCDZNMIBPNHC-RBBKRZOGSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methoxycyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312681
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312620
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 58312670
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-oxopiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67237922
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989139
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 58312682) is (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccccc1F)[C@@H]1CN(C(=O)C2CCNCC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is ISLCDZNMIBPNHC-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-2-30(25(32)33-23-6-4-3-5-21(23)27)22-16-29(24(31)18-11-13-28-14-12-18)15-20(22)17-7-9-19(26)10-8-17/h3-10,18,20,22,28H,2,11-16H2,1H3/t20-,22+/m0/s1.
What are the key properties of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 473.98 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 58312682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).