[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone

C26H25F2N3O2S — CID 171735103

IUPAC[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N(C)C)C3)sc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C26H25F2N3O2S/c1-29-22-9-7-16(12-20(22)27)19-14-24(26(32)31-11-5-6-18(15-31)30(2)3)34-25(19)17-8-10-23(33-4)21(28)13-17/h7-10,12-14,18H,5-6,11,15H2,2-4H3/t18-/m1/s1
InChIKeyVXNDLUHUEWFSPE-GOSISDBHSA-N
MW481.57 g/mol
LogP6.09
Rot. Bonds5

About [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone

[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone (PubChem CID 171735103) has the molecular formula C26H25F2N3O2S and a molecular weight of 481.57 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
PubChem CID171735103
Molecular FormulaC26H25F2N3O2S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N(C)C)C3)sc2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C26H25F2N3O2S/c1-29-22-9-7-16(12-20(22)27)19-14-24(26(32)31-11-5-6-18(15-31)30(2)3)34-25(19)17-8-10-23(33-4)21(28)13-17/h7-10,12-14,18H,5-6,11,15H2,2-4H3/t18-/m1/s1
InChIKeyVXNDLUHUEWFSPE-GOSISDBHSA-N
XLogP6.09
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735135
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735130
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
1,4-diazepan-1-yl-[4-(3-fluoro-4-isocyanophenyl)-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]thiophen-2-yl]methanone
CID 171735009
[4-(3-fluoro-4-isocyanophenyl)-5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-2-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 171735053
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735261
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165933
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
CID 163725775
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone?
The IUPAC name of [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone (CID 171735103) is [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](N(C)C)C3)sc2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone?
The InChIKey is VXNDLUHUEWFSPE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25F2N3O2S/c1-29-22-9-7-16(12-20(22)27)19-14-24(26(32)31-11-5-6-18(15-31)30(2)3)34-25(19)17-8-10-23(33-4)21(28)13-17/h7-10,12-14,18H,5-6,11,15H2,2-4H3/t18-/m1/s1.
What are the key properties of [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone?
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone has a molecular weight of 481.57 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)piperidin-1-yl]-[4-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 171735103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).