2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

C17H19F3N4 — CID 95553696

IUPAC2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(N2CCN[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)8-6-14-7-9-22-16(23-14)24-11-10-21-15(12-24)13-4-2-1-3-5-13/h1-5,7,9,15,21H,6,8,10-12H2/t15-/m1/s1
InChIKeyYUCSNNUMCVLXLT-OAHLLOKOSA-N
MW336.36 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 95553696) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID95553696
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESFC(F)(F)CCc1ccnc(N2CCN[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C17H19F3N4/c18-17(19,20)8-6-14-7-9-22-16(23-14)24-11-10-21-15(12-24)13-4-2-1-3-5-13/h1-5,7,9,15,21H,6,8,10-12H2/t15-/m1/s1
InChIKeyYUCSNNUMCVLXLT-OAHLLOKOSA-N
XLogP3.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-6-methyl-2-(3-phenylpiperazin-1-yl)pyrimidine
CID 166271344
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56865012
(3S,4R)-3-methoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-amine
CID 56869576
(3R)-N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 95548875
4-hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56872070
(6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 95444971
4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;dihydrochloride
CID 154885290
5-ethyl-4-[(3S)-3-phenylpiperazin-1-yl]pyrimidin-2-amine
CID 97192131
5-ethyl-4-[(3R)-3-phenylpiperazin-1-yl]pyrimidin-2-amine
CID 97192130
5-ethyl-4-(3-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 72862152
7-[(3R)-3-phenylpiperazin-1-yl]-5-propylpyrazolo[1,5-a]pyrimidine
CID 95708915
5-bromo-3-(3-phenylpiperazin-1-yl)pyrazin-2-amine
CID 16740447

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (CID 95553696) is 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is FC(F)(F)CCc1ccnc(N2CCN[C@@H](c3ccccc3)C2)n1.
What is the InChIKey of 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is YUCSNNUMCVLXLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19F3N4/c18-17(19,20)8-6-14-7-9-22-16(23-14)24-11-10-21-15(12-24)13-4-2-1-3-5-13/h1-5,7,9,15,21H,6,8,10-12H2/t15-/m1/s1.
What are the key properties of 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 336.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-phenylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 95553696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).