N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

C24H26Cl2FN3O3 — CID 58009328

IUPACN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2FN3O3/c1-28(23(31)12-16-2-5-18(27)6-3-16)22-15-30(24(32)29-8-10-33-11-9-29)14-19(22)17-4-7-20(25)21(26)13-17/h2-7,13,19,22H,8-12,14-15H2,1H3/t19-,22+/m1/s1
InChIKeyBUNMIMAAZWKYRT-KNQAVFIVSA-N
MW494.39 g/mol
LogP4.05
Rot. Bonds4

About N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 58009328) has the molecular formula C24H26Cl2FN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID58009328
Molecular FormulaC24H26Cl2FN3O3
Molecular Weight494.39 g/mol
Exact Mass493.13
IUPAC NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2FN3O3/c1-28(23(31)12-16-2-5-18(27)6-3-16)22-15-30(24(32)29-8-10-33-11-9-29)14-19(22)17-4-7-20(25)21(26)13-17/h2-7,13,19,22H,8-12,14-15H2,1H3/t19-,22+/m1/s1
InChIKeyBUNMIMAAZWKYRT-KNQAVFIVSA-N
XLogP4.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
GR-103545
CID 6603856
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
(S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 11069974
(R)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((R)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 10971999
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10717311
methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10884456
1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone
CID 15645956
1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazin-1-yl}-propan-1-one
CID 15645957
1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazin-1-yl}-butan-1-one
CID 15645958
4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid ethyl ester
CID 15645964
4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid propyl ester
CID 15645965

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (CID 58009328) is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(F)cc1)[C@H]1CN(C(=O)N2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is BUNMIMAAZWKYRT-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O3/c1-28(23(31)12-16-2-5-18(27)6-3-16)22-15-30(24(32)29-8-10-33-11-9-29)14-19(22)17-4-7-20(25)21(26)13-17/h2-7,13,19,22H,8-12,14-15H2,1H3/t19-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 494.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 58009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).