N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

C23H32FN3O — CID 97275993

IUPACN,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(F)c3)C2)[nH]1
InChIInChI=1S/C23H32FN3O/c1-3-21-10-11-22(25-21)23(28)27(4-2)17-19-8-6-13-26(16-19)14-12-18-7-5-9-20(24)15-18/h5,7,9-11,15,19,25H,3-4,6,8,12-14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyGXEQUHNODPFBKZ-IBGZPJMESA-N
MW385.53 g/mol
LogP4.13
Rot. Bonds8

About N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 97275993) has the molecular formula C23H32FN3O and a molecular weight of 385.53 g/mol. Its IUPAC name is N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID97275993
Molecular FormulaC23H32FN3O
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC NameN,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(F)c3)C2)[nH]1
InChIInChI=1S/C23H32FN3O/c1-3-21-10-11-22(25-21)23(28)27(4-2)17-19-8-6-13-26(16-19)14-12-18-7-5-9-20(24)15-18/h5,7,9-11,15,19,25H,3-4,6,8,12-14,16-17H2,1-2H3/t19-/m0/s1
InChIKeyGXEQUHNODPFBKZ-IBGZPJMESA-N
XLogP4.13
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 42393054
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 42594720
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 45235384
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 56701966
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97283913
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-5-carboxamide
CID 42157128
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-4-methyl-2-oxopentanamide
CID 42557076
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45216720
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-imidazol-1-ylacetamide
CID 45228521
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 42401892
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186

Frequently Asked Questions

What is the IUPAC name of N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 97275993) is N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is CCc1ccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(F)c3)C2)[nH]1.
What is the InChIKey of N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GXEQUHNODPFBKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32FN3O/c1-3-21-10-11-22(25-21)23(28)27(4-2)17-19-8-6-13-26(16-19)14-12-18-7-5-9-20(24)15-18/h5,7,9-11,15,19,25H,3-4,6,8,12-14,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97275993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).