4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine

C23H22ClF3N4O — CID 93296909

IUPAC4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESC[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3N4O/c1-16-13-31(10-9-30(16)14-17-3-2-4-18(11-17)23(25,26)27)21-12-22(29-15-28-21)32-20-7-5-19(24)6-8-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyPLSFSFPWOZYLQQ-INIZCTEOSA-N
MW462.90 g/mol
LogP5.65
Rot. Bonds5

About 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine

4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 93296909) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID93296909
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESC[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3N4O/c1-16-13-31(10-9-30(16)14-17-3-2-4-18(11-17)23(25,26)27)21-12-22(29-15-28-21)32-20-7-5-19(24)6-8-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyPLSFSFPWOZYLQQ-INIZCTEOSA-N
XLogP5.65
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 93296909) is 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine is C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is PLSFSFPWOZYLQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-16-13-31(10-9-30(16)14-17-3-2-4-18(11-17)23(25,26)27)21-12-22(29-15-28-21)32-20-7-5-19(24)6-8-20/h2-8,11-12,15-16H,9-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine?
4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 462.90 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-6-[(3S)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 93296909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).