(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C22H24FN3O — CID 143421784

IUPAC(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCN(c3ccc(F)cc3)CC2)c2cc(C#N)ccc2O1
InChIInChI=1S/C22H24FN3O/c1-22(2)14-20(19-13-16(15-24)3-8-21(19)27-22)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyYMEJLYRTPVYJSR-FQEVSTJZSA-N
MW365.45 g/mol
LogP4.12
Rot. Bonds2

About (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 143421784) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID143421784
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCN(c3ccc(F)cc3)CC2)c2cc(C#N)ccc2O1
InChIInChI=1S/C22H24FN3O/c1-22(2)14-20(19-13-16(15-24)3-8-21(19)27-22)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyYMEJLYRTPVYJSR-FQEVSTJZSA-N
XLogP4.12
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 143421784) is (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)C[C@H](N2CCN(c3ccc(F)cc3)CC2)c2cc(C#N)ccc2O1.
What is the InChIKey of (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is YMEJLYRTPVYJSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-22(2)14-20(19-13-16(15-24)3-8-21(19)27-22)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 365.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 143421784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).