cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide

C30H34FN3O2S — CID 53322347

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-6-4-3-5-7-24)13-15-34(16-14-29)20-26-18-30(26,25-12-17-37-21-25)28(36)33(2)19-23-8-10-27(31)11-9-23/h3-12,17,21,26H,13-16,18-20H2,1-2H3,(H,32,35)/t26-,30+/m0/s1
InChIKeyDKFYSGXKSHLFHS-FREGXXQWSA-N
MW519.69 g/mol
LogP4.93
Rot. Bonds8

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide (PubChem CID 53322347) has the molecular formula C30H34FN3O2S and a molecular weight of 519.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide
PubChem CID53322347
Molecular FormulaC30H34FN3O2S
Molecular Weight519.69 g/mol
Exact Mass519.24
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-6-4-3-5-7-24)13-15-34(16-14-29)20-26-18-30(26,25-12-17-37-21-25)28(36)33(2)19-23-8-10-27(31)11-9-23/h3-12,17,21,26H,13-16,18-20H2,1-2H3,(H,32,35)/t26-,30+/m0/s1
InChIKeyDKFYSGXKSHLFHS-FREGXXQWSA-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 cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide (CID 53322347) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
The InChIKey is DKFYSGXKSHLFHS-FREGXXQWSA-N. The full InChI is InChI=1S/C30H34FN3O2S/c1-22(35)32-29(24-6-4-3-5-7-24)13-15-34(16-14-29)20-26-18-30(26,25-12-17-37-21-25)28(36)33(2)19-23-8-10-27(31)11-9-23/h3-12,17,21,26H,13-16,18-20H2,1-2H3,(H,32,35)/t26-,30+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-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 cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-thiophen-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 53322347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).