1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide

C34H44Cl2F2N4O2 — CID 145381924

IUPAC1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide
SMILESCC.CC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1C#N.CNC(=O)c1ccc(NC)c(OC)c1.Fc1cccc(Cl)c1
InChIInChI=1S/C16H20ClFN2.C10H14N2O2.C6H4ClF.C2H6/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-11-8-5-4-7(10(13)12-2)6-9(8)14-3;7-5-2-1-3-6(8)4-5;1-2/h4-6,11-12,14,20H,7,9H2,1-3H3;4-6,11H,1-3H3,(H,12,13);1-4H;1-2H3
InChIKeyKAPHCUAIIFDUFL-UHFFFAOYSA-N
MW649.65 g/mol
LogP8.71
Rot. Bonds5

About 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide

1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide (PubChem CID 145381924) has the molecular formula C34H44Cl2F2N4O2 and a molecular weight of 649.65 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide
PubChem CID145381924
Molecular FormulaC34H44Cl2F2N4O2
Molecular Weight649.65 g/mol
Exact Mass648.28
IUPAC Name1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide
SMILESCC.CC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1C#N.CNC(=O)c1ccc(NC)c(OC)c1.Fc1cccc(Cl)c1
InChIInChI=1S/C16H20ClFN2.C10H14N2O2.C6H4ClF.C2H6/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-11-8-5-4-7(10(13)12-2)6-9(8)14-3;7-5-2-1-3-6(8)4-5;1-2/h4-6,11-12,14,20H,7,9H2,1-3H3;4-6,11H,1-3H3,(H,12,13);1-4H;1-2H3
InChIKeyKAPHCUAIIFDUFL-UHFFFAOYSA-N
XLogP8.71
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
CID 144686450
4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
CID 129059464
1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 144855010
4-(3-chloro-2-fluorophenyl)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
CID 129059448
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid
CID 145021336
1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide
CID 166167730
1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate
CID 129162180
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidin-2-yl]methoxymethylamino]-3-methoxybenzoic acid
CID 123289905
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide?
The IUPAC name of 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide (CID 145381924) is 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide.
What is the SMILES notation for 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide?
The canonical SMILES for 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide is CC.CC(C)(C)CC1NCC(c2cccc(Cl)c2F)C1C#N.CNC(=O)c1ccc(NC)c(OC)c1.Fc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide?
The InChIKey is KAPHCUAIIFDUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2.C10H14N2O2.C6H4ClF.C2H6/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-11-8-5-4-7(10(13)12-2)6-9(8)14-3;7-5-2-1-3-6(8)4-5;1-2/h4-6,11-12,14,20H,7,9H2,1-3H3;4-6,11H,1-3H3,(H,12,13);1-4H;1-2H3.
What are the key properties of 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide?
1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide has a molecular weight of 649.65 g/mol, XLogP of 8.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethane;3-methoxy-N-methyl-4-(methylamino)benzamide is sourced from PubChem (CID 145381924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).