(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine

C25H26F9N — CID 152880581

IUPAC(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](C)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F9N/c1-3-4-21(19-14-18(24(29,30)31)9-10-20(19)25(32,33)34)35-12-11-15(2)13-22(35)16-5-7-17(8-6-16)23(26,27)28/h5-10,14-15,21-22H,3-4,11-13H2,1-2H3/t15-,21?,22?/m0/s1
InChIKeyUBHNJYABNCQSDZ-NYMDZQDESA-N
MW511.47 g/mol
LogP9.06
Rot. Bonds5

About (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine

(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 152880581) has the molecular formula C25H26F9N and a molecular weight of 511.47 g/mol. Its IUPAC name is (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID152880581
Molecular FormulaC25H26F9N
Molecular Weight511.47 g/mol
Exact Mass511.19
IUPAC Name(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](C)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F9N/c1-3-4-21(19-14-18(24(29,30)31)9-10-20(19)25(32,33)34)35-12-11-15(2)13-22(35)16-5-7-17(8-6-16)23(26,27)28/h5-10,14-15,21-22H,3-4,11-13H2,1-2H3/t15-,21?,22?/m0/s1
InChIKeyUBHNJYABNCQSDZ-NYMDZQDESA-N
XLogP9.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine (CID 152880581) is (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine is CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@H](C)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is UBHNJYABNCQSDZ-NYMDZQDESA-N. The full InChI is InChI=1S/C25H26F9N/c1-3-4-21(19-14-18(24(29,30)31)9-10-20(19)25(32,33)34)35-12-11-15(2)13-22(35)16-5-7-17(8-6-16)23(26,27)28/h5-10,14-15,21-22H,3-4,11-13H2,1-2H3/t15-,21?,22?/m0/s1.
What are the key properties of (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine?
(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 511.47 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 152880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).