1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate

C33H37Cl2F2N3O4 — CID 144686450

IUPAC1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
SMILESCC(C)(C)CC1NC[C@H](c2cccc(Cl)c2F)C1C#N.CCOC(=O)c1ccc(NC=O)c(OC)c1.Fc1cccc(Cl)c1
InChIInChI=1S/C16H20ClFN2.C11H13NO4.C6H4ClF/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-3-16-11(14)8-4-5-9(12-7-13)10(6-8)15-2;7-5-2-1-3-6(8)4-5/h4-6,11-12,14,20H,7,9H2,1-3H3;4-7H,3H2,1-2H3,(H,12,13);1-4H/t11?,12-,14?;;/m1../s1
InChIKeyYECGRQWISDRQCN-IANKKXKLSA-N
MW648.58 g/mol
LogP8.03
Rot. Bonds7

About 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate

1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate (PubChem CID 144686450) has the molecular formula C33H37Cl2F2N3O4 and a molecular weight of 648.58 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
PubChem CID144686450
Molecular FormulaC33H37Cl2F2N3O4
Molecular Weight648.58 g/mol
Exact Mass647.21
IUPAC Name1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate
SMILESCC(C)(C)CC1NC[C@H](c2cccc(Cl)c2F)C1C#N.CCOC(=O)c1ccc(NC=O)c(OC)c1.Fc1cccc(Cl)c1
InChIInChI=1S/C16H20ClFN2.C11H13NO4.C6H4ClF/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-3-16-11(14)8-4-5-9(12-7-13)10(6-8)15-2;7-5-2-1-3-6(8)4-5/h4-6,11-12,14,20H,7,9H2,1-3H3;4-7H,3H2,1-2H3,(H,12,13);1-4H/t11?,12-,14?;;/m1../s1
InChIKeyYECGRQWISDRQCN-IANKKXKLSA-N
XLogP8.03
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
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
4-(3-chloro-2-fluorophenyl)-2-(2-ethyl-2-methylbutyl)pyrrolidine-3-carbonitrile
CID 129059689
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
2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)pyrrolidine-3-carbonitrile
CID 129059464
ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 171036358
4-[[(2R,3S,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;ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 160791993
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)-2-(2-methyl-2-phenylpropyl)pyrrolidine-3-carbonitrile
CID 129059448
2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate
CID 146949276
ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 145021331

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate?
The IUPAC name of 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate (CID 144686450) is 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate.
What is the SMILES notation for 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate?
The canonical SMILES for 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate is CC(C)(C)CC1NC[C@H](c2cccc(Cl)c2F)C1C#N.CCOC(=O)c1ccc(NC=O)c(OC)c1.Fc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate?
The InChIKey is YECGRQWISDRQCN-IANKKXKLSA-N. The full InChI is InChI=1S/C16H20ClFN2.C11H13NO4.C6H4ClF/c1-16(2,3)7-14-11(8-19)12(9-20-14)10-5-4-6-13(17)15(10)18;1-3-16-11(14)8-4-5-9(12-7-13)10(6-8)15-2;7-5-2-1-3-6(8)4-5/h4-6,11-12,14,20H,7,9H2,1-3H3;4-7H,3H2,1-2H3,(H,12,13);1-4H/t11?,12-,14?;;/m1../s1.
What are the key properties of 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate?
1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate has a molecular weight of 648.58 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;(4S)-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;ethyl 4-formamido-3-methoxybenzoate is sourced from PubChem (CID 144686450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).