1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

C25H25F3N3OPS — CID 175558238

IUPAC1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
SMILESCN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4ccc(P=O)cc4)sc23)CC1
InChIInChI=1S/C25H25F3N3OPS/c1-31-14-11-17(12-15-31)30-20-5-2-4-19-22(23(26)25(27)28)21(34-24(19)20)6-3-13-29-16-7-9-18(33-32)10-8-16/h2,4-5,7-10,17,23,25,29-30H,11-15H2,1H3
InChIKeyLUUITMPKFDERQL-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.06
Rot. Bonds7

About 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (PubChem CID 175558238) has the molecular formula C25H25F3N3OPS and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
PubChem CID175558238
Molecular FormulaC25H25F3N3OPS
Molecular Weight503.53 g/mol
Exact Mass503.14
IUPAC Name1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
SMILESCN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4ccc(P=O)cc4)sc23)CC1
InChIInChI=1S/C25H25F3N3OPS/c1-31-14-11-17(12-15-31)30-20-5-2-4-19-22(23(26)25(27)28)21(34-24(19)20)6-3-13-29-16-7-9-18(33-32)10-8-16/h2,4-5,7-10,17,23,25,29-30H,11-15H2,1H3
InChIKeyLUUITMPKFDERQL-UHFFFAOYSA-N
XLogP6.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 175558189
tert-butyl 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidine-1-carboxylate
CID 175558092
1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide
CID 175558207
N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide
CID 172535424
N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine
CID 175558139
4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 130353048
4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide
CID 171478765
2-[3-(4-ethylsulfonylanilino)prop-1-ynyl]-1-(2-fluoro-2-methylpropyl)-N-(1-methylpiperidin-4-yl)indol-4-amine
CID 165372885
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine
CID 177255397
2-(3-anilinoprop-1-ynyl)-1-ethynylsulfanyl-N-(1-methylpiperidin-4-yl)indol-4-amine
CID 171639051
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (CID 175558238) is 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4ccc(P=O)cc4)sc23)CC1.
What is the InChIKey of 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?
The InChIKey is LUUITMPKFDERQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N3OPS/c1-31-14-11-17(12-15-31)30-20-5-2-4-19-22(23(26)25(27)28)21(34-24(19)20)6-3-13-29-16-7-9-18(33-32)10-8-16/h2,4-5,7-10,17,23,25,29-30H,11-15H2,1H3.
What are the key properties of 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?
1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine has a molecular weight of 503.53 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is sourced from PubChem (CID 175558238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).