(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

C19H20ClFN2O — CID 46214769

IUPAC(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C19H20ClFN2O/c1-12(15-4-2-3-5-18(15)21)23-19(24)17-11-22-10-16(17)13-6-8-14(20)9-7-13/h2-9,12,16-17,22H,10-11H2,1H3,(H,23,24)/t12-,16-,17+/m0/s1
InChIKeyMBLJQVXJLPPCOK-AFAVFJNCSA-N
MW346.83 g/mol
LogP3.66
Rot. Bonds4

About (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 46214769) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID46214769
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C19H20ClFN2O/c1-12(15-4-2-3-5-18(15)21)23-19(24)17-11-22-10-16(17)13-6-8-14(20)9-7-13/h2-9,12,16-17,22H,10-11H2,1H3,(H,23,24)/t12-,16-,17+/m0/s1
InChIKeyMBLJQVXJLPPCOK-AFAVFJNCSA-N
XLogP3.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide (CID 46214769) is (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is MBLJQVXJLPPCOK-AFAVFJNCSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c1-12(15-4-2-3-5-18(15)21)23-19(24)17-11-22-10-16(17)13-6-8-14(20)9-7-13/h2-9,12,16-17,22H,10-11H2,1H3,(H,23,24)/t12-,16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 346.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-N-[(1S)-1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).