(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C18H17ClF2N2O2 — CID 76753211

IUPAC(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1CNCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N2O2/c1-23(18(24)25-13-5-3-12(20)4-6-13)17-10-22-9-14(17)11-2-7-16(21)15(19)8-11/h2-8,14,17,22H,9-10H2,1H3
InChIKeyDMCKRINGCODGEP-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.80
Rot. Bonds3

About (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76753211) has the molecular formula C18H17ClF2N2O2 and a molecular weight of 366.80 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID76753211
Molecular FormulaC18H17ClF2N2O2
Molecular Weight366.80 g/mol
Exact Mass366.09
IUPAC Name(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1CNCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N2O2/c1-23(18(24)25-13-5-3-12(20)4-6-13)17-10-22-9-14(17)11-2-7-16(21)15(19)8-11/h2-8,14,17,22H,9-10H2,1H3
InChIKeyDMCKRINGCODGEP-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 76753211) is (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)C1CNCC1c1ccc(F)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is DMCKRINGCODGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O2/c1-23(18(24)25-13-5-3-12(20)4-6-13)17-10-22-9-14(17)11-2-7-16(21)15(19)8-11/h2-8,14,17,22H,9-10H2,1H3.
What are the key properties of (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 366.80 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76753211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).