methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C26H31ClF3NO2 — CID 134820877

IUPACmethyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCCCCC(c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO2/c1-3-4-5-23(19-8-12-22(27)13-9-19)31-15-14-18(17-25(32)33-2)16-24(31)20-6-10-21(11-7-20)26(28,29)30/h6-13,18,23-24H,3-5,14-17H2,1-2H3/t18-,23?,24+/m1/s1
InChIKeyGANYJPNYYIWTPA-VRMQIKBVSA-N
MW481.99 g/mol
LogP7.61
Rot. Bonds8

About methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 134820877) has the molecular formula C26H31ClF3NO2 and a molecular weight of 481.99 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID134820877
Molecular FormulaC26H31ClF3NO2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Namemethyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCCCCC(c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H31ClF3NO2/c1-3-4-5-23(19-8-12-22(27)13-9-19)31-15-14-18(17-25(32)33-2)16-24(31)20-6-10-21(11-7-20)26(28,29)30/h6-13,18,23-24H,3-5,14-17H2,1-2H3/t18-,23?,24+/m1/s1
InChIKeyGANYJPNYYIWTPA-VRMQIKBVSA-N
XLogP7.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 134820877) is methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CCCCC(c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is GANYJPNYYIWTPA-VRMQIKBVSA-N. The full InChI is InChI=1S/C26H31ClF3NO2/c1-3-4-5-23(19-8-12-22(27)13-9-19)31-15-14-18(17-25(32)33-2)16-24(31)20-6-10-21(11-7-20)26(28,29)30/h6-13,18,23-24H,3-5,14-17H2,1-2H3/t18-,23?,24+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 481.99 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 134820877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).