2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile

C16H14F3N5 — CID 163356398

IUPAC2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H14F3N5/c17-16(18,19)12-1-3-14(4-2-12)23-7-9-24(10-8-23)15-21-6-5-13(11-20)22-15/h1-6H,7-10H2
InChIKeyDQFUSFWBKBIVPJ-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.69
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile

2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 163356398) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID163356398
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H14F3N5/c17-16(18,19)12-1-3-14(4-2-12)23-7-9-24(10-8-23)15-21-6-5-13(11-20)22-15/h1-6H,7-10H2
InChIKeyDQFUSFWBKBIVPJ-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile (CID 163356398) is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is DQFUSFWBKBIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5/c17-16(18,19)12-1-3-14(4-2-12)23-7-9-24(10-8-23)15-21-6-5-13(11-20)22-15/h1-6H,7-10H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 333.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 163356398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).