4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride

C18H18Cl4N2O — CID 68933912

IUPAC4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H17Cl3N2O.ClH/c1-23(18(24)11-2-5-13(19)6-3-11)17-10-22-9-14(17)12-4-7-15(20)16(21)8-12;/h2-8,14,17,22H,9-10H2,1H3;1H/t14-,17+;/m0./s1
InChIKeyQTNPPLWVNFDNSR-SQQLFYIASA-N
MW420.17 g/mol
LogP4.90
Rot. Bonds3

About 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride

4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride (PubChem CID 68933912) has the molecular formula C18H18Cl4N2O and a molecular weight of 420.17 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
PubChem CID68933912
Molecular FormulaC18H18Cl4N2O
Molecular Weight420.17 g/mol
Exact Mass418.02
IUPAC Name4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H17Cl3N2O.ClH/c1-23(18(24)11-2-5-13(19)6-3-11)17-10-22-9-14(17)12-4-7-15(20)16(21)8-12;/h2-8,14,17,22H,9-10H2,1H3;1H/t14-,17+;/m0./s1
InChIKeyQTNPPLWVNFDNSR-SQQLFYIASA-N
XLogP4.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[3-(4-chloro-3-fluorophenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68870525
N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87629571
4-cyclopropyl-N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methylbenzamide
CID 68935262
N-[3-(3,4-dichlorophenyl)piperidin-4-yl]-4-methoxy-N-methylbenzamide
CID 68934060
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
CID 114088799
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631302
N-[(4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 143913097
N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-4-(3-methylpyrazol-1-yl)benzamide
CID 68935911
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68930099
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87318301
(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 76753211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride (CID 68933912) is 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride?
The InChIKey is QTNPPLWVNFDNSR-SQQLFYIASA-N. The full InChI is InChI=1S/C18H17Cl3N2O.ClH/c1-23(18(24)11-2-5-13(19)6-3-11)17-10-22-9-14(17)12-4-7-15(20)16(21)8-12;/h2-8,14,17,22H,9-10H2,1H3;1H/t14-,17+;/m0./s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride?
4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride has a molecular weight of 420.17 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 68933912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).