1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine

C21H22F4N2O2 — CID 11955106

IUPAC1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine
SMILESFc1cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27/h1-4,9-11,19-20,26H,5-8,12-13H2/t19-,20-/m0/s1
InChIKeyDFPZYZGYXBNGST-PMACEKPBSA-N
MW410.41 g/mol
LogP3.77
Rot. Bonds4

About 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine

1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine (PubChem CID 11955106) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine.

Molecular Properties

Compound Name1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine
PubChem CID11955106
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine
SMILESFc1cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27/h1-4,9-11,19-20,26H,5-8,12-13H2/t19-,20-/m0/s1
InChIKeyDFPZYZGYXBNGST-PMACEKPBSA-N
XLogP3.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine?
The IUPAC name of 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine (CID 11955106) is 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine.
What is the SMILES notation for 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine?
The canonical SMILES for 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine is Fc1cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine?
The InChIKey is DFPZYZGYXBNGST-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-16-10-14(9-15(11-16)21(23,24)25)12-28-19-13-29-18-4-2-1-3-17(18)20(19)27-7-5-26-6-8-27/h1-4,9-11,19-20,26H,5-8,12-13H2/t19-,20-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine?
1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine has a molecular weight of 410.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine is sourced from PubChem (CID 11955106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).