(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide

C18H18Cl2FN3O — CID 23647090

IUPAC(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
SMILESN[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2FN3O/c19-12-4-5-14(16(20)7-12)15-9-24(10-17(15)22)18(25)23-8-11-2-1-3-13(21)6-11/h1-7,15,17H,8-10,22H2,(H,23,25)/t15-,17+/m1/s1
InChIKeyQNVPHHIXMGIKDT-WBVHZDCISA-N
MW382.27 g/mol
LogP3.77
Rot. Bonds3

About (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide

(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 23647090) has the molecular formula C18H18Cl2FN3O and a molecular weight of 382.27 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID23647090
Molecular FormulaC18H18Cl2FN3O
Molecular Weight382.27 g/mol
Exact Mass381.08
IUPAC Name(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
SMILESN[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2FN3O/c19-12-4-5-14(16(20)7-12)15-9-24(10-17(15)22)18(25)23-8-11-2-1-3-13(21)6-11/h1-7,15,17H,8-10,22H2,(H,23,25)/t15-,17+/m1/s1
InChIKeyQNVPHHIXMGIKDT-WBVHZDCISA-N
XLogP3.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
(3S,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-propylpyrrolidine-3-carboxylic acid
CID 72889604
2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118786234
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
(3S,4R)-3-amino-N-[2-(3-fluorophenyl)ethyl]-4-(1-methylimidazol-4-yl)pyrrolidine-1-carboxamide
CID 138016317
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
4-amino-3,5-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 82795367
N-[(3-fluorophenyl)methyl]-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 121019592

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide (CID 23647090) is (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide is N[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is QNVPHHIXMGIKDT-WBVHZDCISA-N. The full InChI is InChI=1S/C18H18Cl2FN3O/c19-12-4-5-14(16(20)7-12)15-9-24(10-17(15)22)18(25)23-8-11-2-1-3-13(21)6-11/h1-7,15,17H,8-10,22H2,(H,23,25)/t15-,17+/m1/s1.
What are the key properties of (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 382.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 23647090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).