N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C27H27F3N4OS — CID 121338657

IUPACN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ncnc2s1
InChIInChI=1S/C27H27F3N4OS/c28-27(29,30)14-21-13-22-25(31-18-32-26(22)36-21)33-23-11-12-34(15-19-7-3-1-4-8-19)16-24(23)35-17-20-9-5-2-6-10-20/h1-10,13,18,23-24H,11-12,14-17H2,(H,31,32,33)/t23-,24-/m0/s1
InChIKeyDECOLVYUOUNNOG-ZEQRLZLVSA-N
MW512.60 g/mol
LogP6.07
Rot. Bonds8

About N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 121338657) has the molecular formula C27H27F3N4OS and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID121338657
Molecular FormulaC27H27F3N4OS
Molecular Weight512.60 g/mol
Exact Mass512.19
IUPAC NameN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ncnc2s1
InChIInChI=1S/C27H27F3N4OS/c28-27(29,30)14-21-13-22-25(31-18-32-26(22)36-21)33-23-11-12-34(15-19-7-3-1-4-8-19)16-24(23)35-17-20-9-5-2-6-10-20/h1-10,13,18,23-24H,11-12,14-17H2,(H,31,32,33)/t23-,24-/m0/s1
InChIKeyDECOLVYUOUNNOG-ZEQRLZLVSA-N
XLogP6.07
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 121338657) is N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ncnc2s1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DECOLVYUOUNNOG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H27F3N4OS/c28-27(29,30)14-21-13-22-25(31-18-32-26(22)36-21)33-23-11-12-34(15-19-7-3-1-4-8-19)16-24(23)35-17-20-9-5-2-6-10-20/h1-10,13,18,23-24H,11-12,14-17H2,(H,31,32,33)/t23-,24-/m0/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 512.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 121338657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).