2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

C18H21ClFN3O — CID 42217552

IUPAC2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCn1cccc1[C@@H](CNC(=O)c1ccc(F)cc1Cl)N1CCCC1
InChIInChI=1S/C18H21ClFN3O/c1-22-8-4-5-16(22)17(23-9-2-3-10-23)12-21-18(24)14-7-6-13(20)11-15(14)19/h4-8,11,17H,2-3,9-10,12H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyMZCCLKIMIBVPRA-QGZVFWFLSA-N
MW349.84 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 42217552) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID42217552
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCn1cccc1[C@@H](CNC(=O)c1ccc(F)cc1Cl)N1CCCC1
InChIInChI=1S/C18H21ClFN3O/c1-22-8-4-5-16(22)17(23-9-2-3-10-23)12-21-18(24)14-7-6-13(20)11-15(14)19/h4-8,11,17H,2-3,9-10,12H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyMZCCLKIMIBVPRA-QGZVFWFLSA-N
XLogP3.38
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
2-chloro-4-fluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47031094
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217682
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
2-chloro-4-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006400
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 98720791
2-chloro-4-fluoro-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 47036175
1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 51894433
2-bromo-4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 24686009
N-[2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 46521785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (CID 42217552) is 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is Cn1cccc1[C@@H](CNC(=O)c1ccc(F)cc1Cl)N1CCCC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is MZCCLKIMIBVPRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-22-8-4-5-16(22)17(23-9-2-3-10-23)12-21-18(24)14-7-6-13(20)11-15(14)19/h4-8,11,17H,2-3,9-10,12H2,1H3,(H,21,24)/t17-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 349.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 42217552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).