(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

C21H22F3NO4 — CID 10501649

IUPAC(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)[C@H]2O
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)14-3-1-13(2-4-14)20(28)7-9-25(10-8-20)17-12-29-18-11-15(26)5-6-16(18)19(17)27/h1-6,11,17,19,26-28H,7-10,12H2/t17-,19+/m1/s1
InChIKeyXHLOCBFQAFTPDM-MJGOQNOKSA-N
MW409.40 g/mol
LogP3.19
Rot. Bonds2

About (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol

(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 10501649) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID10501649
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol
SMILESOc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)[C@H]2O
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)14-3-1-13(2-4-14)20(28)7-9-25(10-8-20)17-12-29-18-11-15(26)5-6-16(18)19(17)27/h1-6,11,17,19,26-28H,7-10,12H2/t17-,19+/m1/s1
InChIKeyXHLOCBFQAFTPDM-MJGOQNOKSA-N
XLogP3.19
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol (CID 10501649) is (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)[C@H]2O.
What is the InChIKey of (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is XHLOCBFQAFTPDM-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H22F3NO4/c22-21(23,24)14-3-1-13(2-4-14)20(28)7-9-25(10-8-20)17-12-29-18-11-15(26)5-6-16(18)19(17)27/h1-6,11,17,19,26-28H,7-10,12H2/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol?
(3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 409.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 10501649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).