(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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Related Compounds

2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90966377
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetonitrile
CID 70924492
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 91024482

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).