4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine

C30H38F3NO5 — CID 170564507

IUPAC4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(OC5CCCCO5)cc4OC[C@H]3CC(F)(F)F)cc2)CC1
InChIInChI=1S/C30H38F3NO5/c1-35-29(36-2)21-12-14-34(15-13-21)23-8-6-20(7-9-23)28-22(18-30(31,32)33)19-38-26-17-24(10-11-25(26)28)39-27-5-3-4-16-37-27/h6-11,17,21-22,27-29H,3-5,12-16,18-19H2,1-2H3/t22-,27?,28-/m1/s1
InChIKeyQIUBONUPKSEJCE-BDUSJWJZSA-N
MW549.63 g/mol
LogP6.52
Rot. Bonds8

About 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine

4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine (PubChem CID 170564507) has the molecular formula C30H38F3NO5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine
PubChem CID170564507
Molecular FormulaC30H38F3NO5
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(OC5CCCCO5)cc4OC[C@H]3CC(F)(F)F)cc2)CC1
InChIInChI=1S/C30H38F3NO5/c1-35-29(36-2)21-12-14-34(15-13-21)23-8-6-20(7-9-23)28-22(18-30(31,32)33)19-38-26-17-24(10-11-25(26)28)39-27-5-3-4-16-37-27/h6-11,17,21-22,27-29H,3-5,12-16,18-19H2,1-2H3/t22-,27?,28-/m1/s1
InChIKeyQIUBONUPKSEJCE-BDUSJWJZSA-N
XLogP6.52
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine (CID 170564507) is 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(OC5CCCCO5)cc4OC[C@H]3CC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine?
The InChIKey is QIUBONUPKSEJCE-BDUSJWJZSA-N. The full InChI is InChI=1S/C30H38F3NO5/c1-35-29(36-2)21-12-14-34(15-13-21)23-8-6-20(7-9-23)28-22(18-30(31,32)33)19-38-26-17-24(10-11-25(26)28)39-27-5-3-4-16-37-27/h6-11,17,21-22,27-29H,3-5,12-16,18-19H2,1-2H3/t22-,27?,28-/m1/s1.
What are the key properties of 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine?
4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine has a molecular weight of 549.63 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine is sourced from PubChem (CID 170564507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).