(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate

C25H26Cl2FN3O4 — CID 58302984

IUPAC(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2FN3O4/c1-29(25(34)35-18-7-5-17(28)6-8-18)22-15-31(24(33)10-12-30-11-2-3-23(30)32)14-19(22)16-4-9-20(26)21(27)13-16/h4-9,13,19,22H,2-3,10-12,14-15H2,1H3/t19-,22+/m1/s1
InChIKeyYDQRZDHBQZTZDL-KNQAVFIVSA-N
MW522.40 g/mol
LogP4.57
Rot. Bonds6

About (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58302984) has the molecular formula C25H26Cl2FN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58302984
Molecular FormulaC25H26Cl2FN3O4
Molecular Weight522.40 g/mol
Exact Mass521.13
IUPAC Name(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2FN3O4/c1-29(25(34)35-18-7-5-17(28)6-8-18)22-15-31(24(33)10-12-30-11-2-3-23(30)32)14-19(22)16-4-9-20(26)21(27)13-16/h4-9,13,19,22H,2-3,10-12,14-15H2,1H3/t19-,22+/m1/s1
InChIKeyYDQRZDHBQZTZDL-KNQAVFIVSA-N
XLogP4.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123888512
(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58302995
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731
(4-fluorophenyl) N-[1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75988709
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(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-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 76753211
1-[3-[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133120095

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58302984) is (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YDQRZDHBQZTZDL-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O4/c1-29(25(34)35-18-7-5-17(28)6-8-18)22-15-31(24(33)10-12-30-11-2-3-23(30)32)14-19(22)16-4-9-20(26)21(27)13-16/h4-9,13,19,22H,2-3,10-12,14-15H2,1H3/t19-,22+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 522.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58302984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).