(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

C26H25ClF2N2O2 — CID 67246871

IUPAC(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H25ClF2N2O2/c1-2-31(26(32)33-21-11-9-20(28)10-12-21)25-17-30(15-18-6-4-3-5-7-18)16-22(25)19-8-13-23(27)24(29)14-19/h3-14,22,25H,2,15-17H2,1H3
InChIKeyRHPJUJAMWWTTLB-UHFFFAOYSA-N
MW470.95 g/mol
LogP6.11
Rot. Bonds6

About (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 67246871) has the molecular formula C26H25ClF2N2O2 and a molecular weight of 470.95 g/mol. Its IUPAC name is (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID67246871
Molecular FormulaC26H25ClF2N2O2
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccc(F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H25ClF2N2O2/c1-2-31(26(32)33-21-11-9-20(28)10-12-21)25-17-30(15-18-6-4-3-5-7-18)16-22(25)19-8-13-23(27)24(29)14-19/h3-14,22,25H,2,15-17H2,1H3
InChIKeyRHPJUJAMWWTTLB-UHFFFAOYSA-N
XLogP6.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009286
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 163761691
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234843
(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
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312682

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 67246871) is (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is RHPJUJAMWWTTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O2/c1-2-31(26(32)33-21-11-9-20(28)10-12-21)25-17-30(15-18-6-4-3-5-7-18)16-22(25)19-8-13-23(27)24(29)14-19/h3-14,22,25H,2,15-17H2,1H3.
What are the key properties of (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 470.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 67246871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).