trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide

C30H34FN3O2S — CID 53326646

IUPACtrans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-7-4-3-5-8-24)14-16-34(17-15-29)21-25-19-30(25,27-9-6-18-37-27)28(36)33(2)20-23-10-12-26(31)13-11-23/h3-13,18,25H,14-17,19-21H2,1-2H3,(H,32,35)/t25-,30+/m0/s1
InChIKeyMWURBPZQZPKZBT-SETSBSEESA-N
MW519.69 g/mol
LogP4.93
Rot. Bonds8

About trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 53326646) has the molecular formula C30H34FN3O2S and a molecular weight of 519.69 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID53326646
Molecular FormulaC30H34FN3O2S
Molecular Weight519.69 g/mol
Exact Mass519.24
IUPAC Nametrans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-7-4-3-5-8-24)14-16-34(17-15-29)21-25-19-30(25,27-9-6-18-37-27)28(36)33(2)20-23-10-12-26(31)13-11-23/h3-13,18,25H,14-17,19-21H2,1-2H3,(H,32,35)/t25-,30+/m0/s1
InChIKeyMWURBPZQZPKZBT-SETSBSEESA-N
XLogP4.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide (CID 53326646) is trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@]2(C(=O)N(C)Cc2ccc(F)cc2)c2cccs2)CC1.
What is the InChIKey of trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is MWURBPZQZPKZBT-SETSBSEESA-N. The full InChI is InChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-7-4-3-5-8-24)14-16-34(17-15-29)21-25-19-30(25,27-9-6-18-37-27)28(36)33(2)20-23-10-12-26(31)13-11-23/h3-13,18,25H,14-17,19-21H2,1-2H3,(H,32,35)/t25-,30+/m0/s1.
What are the key properties of trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 53326646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).