4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide

C21H27ClFN3O — CID 97270147

IUPAC4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1cc(Cl)cn1C
InChIInChI=1S/C21H27ClFN3O/c1-24-15-18(22)12-20(24)21(27)25(2)13-17-4-3-10-26(14-17)11-9-16-5-7-19(23)8-6-16/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyHDLAAKCNUNCZGW-QGZVFWFLSA-N
MW391.92 g/mol
LogP3.84
Rot. Bonds6

About 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide

4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 97270147) has the molecular formula C21H27ClFN3O and a molecular weight of 391.92 g/mol. Its IUPAC name is 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID97270147
Molecular FormulaC21H27ClFN3O
Molecular Weight391.92 g/mol
Exact Mass391.18
IUPAC Name4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1cc(Cl)cn1C
InChIInChI=1S/C21H27ClFN3O/c1-24-15-18(22)12-20(24)21(27)25(2)13-17-4-3-10-26(14-17)11-9-16-5-7-19(23)8-6-16/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyHDLAAKCNUNCZGW-QGZVFWFLSA-N
XLogP3.84
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
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methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
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CID 26400867
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CID 26392696
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N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclohexanecarboxamide
CID 45237912
N-[[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide (CID 97270147) is 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide is CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1cc(Cl)cn1C.
What is the InChIKey of 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is HDLAAKCNUNCZGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27ClFN3O/c1-24-15-18(22)12-20(24)21(27)25(2)13-17-4-3-10-26(14-17)11-9-16-5-7-19(23)8-6-16/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 97270147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).