2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide

C60H65Cl7N6O3 — CID 87709085

IUPAC2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide
SMILESCC1CCCN1C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C20H21Cl3N2O.2C20H22Cl2N2O/c1-13-6-5-9-25(13)12-18(14-7-3-2-4-8-14)24-20(26)16-10-15(21)11-17(22)19(16)23;1-14-7-6-12-24(14)13-18(15-8-3-2-4-9-15)23-20(25)16-10-5-11-17(21)19(16)22;1-14-6-5-11-24(14)13-19(15-7-3-2-4-8-15)23-20(25)17-10-9-16(21)12-18(17)22/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,24,26);2-5,8-11,14,18H,6-7,12-13H2,1H3,(H,23,25);2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,23,25)/t13?,18-;14?,18-;14?,19-/m111/s1
InChIKeyHLAAGSANULBQBQ-GIRDARLASA-N
MW1166.39 g/mol
LogP15.50
Rot. Bonds15

About 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide

2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide (PubChem CID 87709085) has the molecular formula C60H65Cl7N6O3 and a molecular weight of 1166.39 g/mol. Its IUPAC name is 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide
PubChem CID87709085
Molecular FormulaC60H65Cl7N6O3
Molecular Weight1166.39 g/mol
Exact Mass1162.29
IUPAC Name2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide
SMILESCC1CCCN1C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C20H21Cl3N2O.2C20H22Cl2N2O/c1-13-6-5-9-25(13)12-18(14-7-3-2-4-8-14)24-20(26)16-10-15(21)11-17(22)19(16)23;1-14-7-6-12-24(14)13-18(15-8-3-2-4-9-15)23-20(25)16-10-5-11-17(21)19(16)22;1-14-6-5-11-24(14)13-19(15-7-3-2-4-8-15)23-20(25)17-10-9-16(21)12-18(17)22/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,24,26);2-5,8-11,14,18H,6-7,12-13H2,1H3,(H,23,25);2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,23,25)/t13?,18-;14?,18-;14?,19-/m111/s1
InChIKeyHLAAGSANULBQBQ-GIRDARLASA-N
XLogP15.50
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.39
LogP ≤ 515.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide with MolForge

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Related Compounds

2-chloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]-5-(trifluoromethyl)benzamide
CID 24757698
2-chloro-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide;(1S)-1-(3-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 159703398
N-(2-bromo-1-phenylethyl)-2,4-dichlorobenzamide
CID 114311124
2-chloro-N-[(1S)-1-(2-methoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 24757598
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 24756561
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
2,3-dichloro-N-[(S)-phenyl-[(2S)-1-prop-2-enylpiperidin-2-yl]methyl]benzamide
CID 67165261
2-chloro-N-[(1R)-3-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 100910462
2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide
CID 70842943
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 51534256
2-chloro-N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 119648763
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 32858382

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide (CID 87709085) is 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide is CC1CCCN1C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1.CC1CCCN1C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide?
The InChIKey is HLAAGSANULBQBQ-GIRDARLASA-N. The full InChI is InChI=1S/C20H21Cl3N2O.2C20H22Cl2N2O/c1-13-6-5-9-25(13)12-18(14-7-3-2-4-8-14)24-20(26)16-10-15(21)11-17(22)19(16)23;1-14-7-6-12-24(14)13-18(15-8-3-2-4-9-15)23-20(25)16-10-5-11-17(21)19(16)22;1-14-6-5-11-24(14)13-19(15-7-3-2-4-8-15)23-20(25)17-10-9-16(21)12-18(17)22/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3,(H,24,26);2-5,8-11,14,18H,6-7,12-13H2,1H3,(H,23,25);2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,23,25)/t13?,18-;14?,18-;14?,19-/m111/s1.
What are the key properties of 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide?
2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide has a molecular weight of 1166.39 g/mol, XLogP of 15.50, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,4-dichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide;2,3,5-trichloro-N-[(1S)-2-(2-methylpyrrolidin-1-yl)-1-phenylethyl]benzamide is sourced from PubChem (CID 87709085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).