(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate

C18H15ClF2N2O2 — CID 163848827

IUPAC(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CNC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClF2N2O2/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/h2-9,17,22H,10H2,1H3/t17-/m1/s1
InChIKeyOSOICQNZKDUFKD-QGZVFWFLSA-N
MW364.78 g/mol
LogP4.06
Rot. Bonds3

About (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate (PubChem CID 163848827) has the molecular formula C18H15ClF2N2O2 and a molecular weight of 364.78 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate
PubChem CID163848827
Molecular FormulaC18H15ClF2N2O2
Molecular Weight364.78 g/mol
Exact Mass364.08
IUPAC Name(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CNC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClF2N2O2/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/h2-9,17,22H,10H2,1H3/t17-/m1/s1
InChIKeyOSOICQNZKDUFKD-QGZVFWFLSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate (CID 163848827) is (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CNC=C1c1ccc(F)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate?
The InChIKey is OSOICQNZKDUFKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15ClF2N2O2/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/h2-9,17,22H,10H2,1H3/t17-/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate has a molecular weight of 364.78 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S)-4-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-yl]-N-methylcarbamate is sourced from PubChem (CID 163848827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).