2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C21H26F3N5 — CID 143256089

IUPAC2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CN2CCN([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)CC2)cc1
InChIInChI=1S/C21H26F3N5/c1-16-2-4-17(5-3-16)14-27-10-12-28(13-11-27)18-7-9-29(15-18)20-25-8-6-19(26-20)21(22,23)24/h2-6,8,18H,7,9-15H2,1H3/t18-/m0/s1
InChIKeyIWAUTWPURFEFPD-SFHVURJKSA-N
MW405.47 g/mol
LogP3.20
Rot. Bonds4

About 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 143256089) has the molecular formula C21H26F3N5 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID143256089
Molecular FormulaC21H26F3N5
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CN2CCN([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)CC2)cc1
InChIInChI=1S/C21H26F3N5/c1-16-2-4-17(5-3-16)14-27-10-12-28(13-11-27)18-7-9-29(15-18)20-25-8-6-19(26-20)21(22,23)24/h2-6,8,18H,7,9-15H2,1H3/t18-/m0/s1
InChIKeyIWAUTWPURFEFPD-SFHVURJKSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 143256089) is 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is Cc1ccc(CN2CCN([C@H]3CCN(c4nccc(C(F)(F)F)n4)C3)CC2)cc1.
What is the InChIKey of 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is IWAUTWPURFEFPD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26F3N5/c1-16-2-4-17(5-3-16)14-27-10-12-28(13-11-27)18-7-9-29(15-18)20-25-8-6-19(26-20)21(22,23)24/h2-6,8,18H,7,9-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 405.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 143256089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).