N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

C27H31FN2O3S — CID 45246837

IUPACN-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
SMILESCOc1cccc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1O
InChIInChI=1S/C27H31FN2O3S/c1-29(27(32)22-12-15-34-18-22)24(16-20-6-3-4-8-23(20)28)19-10-13-30(14-11-19)17-21-7-5-9-25(33-2)26(21)31/h3-9,12,15,18-19,24,31H,10-11,13-14,16-17H2,1-2H3
InChIKeyBFRCOEORJMPPLS-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.20
Rot. Bonds8

About N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide (PubChem CID 45246837) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
PubChem CID45246837
Molecular FormulaC27H31FN2O3S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC NameN-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
SMILESCOc1cccc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1O
InChIInChI=1S/C27H31FN2O3S/c1-29(27(32)22-12-15-34-18-22)24(16-20-6-3-4-8-23(20)28)19-10-13-30(14-11-19)17-21-7-5-9-25(33-2)26(21)31/h3-9,12,15,18-19,24,31H,10-11,13-14,16-17H2,1-2H3
InChIKeyBFRCOEORJMPPLS-UHFFFAOYSA-N
XLogP5.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 42429334
N-[(1S)-2-(2-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42317575
N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 45204957
N-[(1R)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42382173
N-[(1R)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211628
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211634
N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45169122
N-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42377601
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42331233
N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45171491

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide (CID 45246837) is N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide is COc1cccc(CN2CCC(C(Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1O.
What is the InChIKey of N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
The InChIKey is BFRCOEORJMPPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-29(27(32)22-12-15-34-18-22)24(16-20-6-3-4-8-23(20)28)19-10-13-30(14-11-19)17-21-7-5-9-25(33-2)26(21)31/h3-9,12,15,18-19,24,31H,10-11,13-14,16-17H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide?
N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide has a molecular weight of 482.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 45246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).