(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol

C32H35F6NO — CID 58003537

IUPAC(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@H](CC)CO)c2)C1
InChIInChI=1S/C32H35F6NO/c1-3-21(20-40)25-16-26(22-7-11-28(12-8-22)31(33,34)35)18-27(17-25)24-6-5-15-39(19-24)30(4-2)23-9-13-29(14-10-23)32(36,37)38/h7-14,16-18,21,24,30,40H,3-6,15,19-20H2,1-2H3/t21-,24?,30?/m1/s1
InChIKeyFTRAPDLHICXNFO-GXHYWWINSA-N
MW563.63 g/mol
LogP9.21
Rot. Bonds8

About (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol

(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol (PubChem CID 58003537) has the molecular formula C32H35F6NO and a molecular weight of 563.63 g/mol. Its IUPAC name is (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol
PubChem CID58003537
Molecular FormulaC32H35F6NO
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC Name(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@H](CC)CO)c2)C1
InChIInChI=1S/C32H35F6NO/c1-3-21(20-40)25-16-26(22-7-11-28(12-8-22)31(33,34)35)18-27(17-25)24-6-5-15-39(19-24)30(4-2)23-9-13-29(14-10-23)32(36,37)38/h7-14,16-18,21,24,30,40H,3-6,15,19-20H2,1-2H3/t21-,24?,30?/m1/s1
InChIKeyFTRAPDLHICXNFO-GXHYWWINSA-N
XLogP9.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol?
The IUPAC name of (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol (CID 58003537) is (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol.
What is the SMILES notation for (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol?
The canonical SMILES for (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol is CCC(c1ccc(C(F)(F)F)cc1)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@H](CC)CO)c2)C1.
What is the InChIKey of (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol?
The InChIKey is FTRAPDLHICXNFO-GXHYWWINSA-N. The full InChI is InChI=1S/C32H35F6NO/c1-3-21(20-40)25-16-26(22-7-11-28(12-8-22)31(33,34)35)18-27(17-25)24-6-5-15-39(19-24)30(4-2)23-9-13-29(14-10-23)32(36,37)38/h7-14,16-18,21,24,30,40H,3-6,15,19-20H2,1-2H3/t21-,24?,30?/m1/s1.
What are the key properties of (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol?
(2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol has a molecular weight of 563.63 g/mol, XLogP of 9.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]butan-1-ol is sourced from PubChem (CID 58003537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).