[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H20ClF3N4O — CID 56669045

IUPAC[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C23H20ClF3N4O/c24-20-7-3-16(4-8-20)21(18-13-28-15-29-14-18)30-9-11-31(12-10-30)22(32)17-1-5-19(6-2-17)23(25,26)27/h1-8,13-15,21H,9-12H2
InChIKeyXUUBGFLRMJRRSK-UHFFFAOYSA-N
MW460.89 g/mol
LogP4.70
Rot. Bonds4

About [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 56669045) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID56669045
Molecular FormulaC23H20ClF3N4O
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C23H20ClF3N4O/c24-20-7-3-16(4-8-20)21(18-13-28-15-29-14-18)30-9-11-31(12-10-30)22(32)17-1-5-19(6-2-17)23(25,26)27/h1-8,13-15,21H,9-12H2
InChIKeyXUUBGFLRMJRRSK-UHFFFAOYSA-N
XLogP4.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 56669045) is [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is XUUBGFLRMJRRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c24-20-7-3-16(4-8-20)21(18-13-28-15-29-14-18)30-9-11-31(12-10-30)22(32)17-1-5-19(6-2-17)23(25,26)27/h1-8,13-15,21H,9-12H2.
What are the key properties of [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 460.89 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 56669045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).