3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine

C32H32F4N4 — CID 136507386

IUPAC3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine
SMILESC=C(NC(CC)(CC)c1ccc(-c2ccc(F)cc2)cc1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C32H32F4N4/c1-4-31(5-2,25-15-11-22(12-16-25)23-13-17-26(33)18-14-23)39-21(3)27-20-37-40-29(32(34,35)36)19-28(38-30(27)40)24-9-7-6-8-10-24/h6-18,20,28-29,38-39H,3-5,19H2,1-2H3
InChIKeyBZDAXKUXWKLGHE-UHFFFAOYSA-N
MW548.63 g/mol
LogP8.63
Rot. Bonds8

About 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine

3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine (PubChem CID 136507386) has the molecular formula C32H32F4N4 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine
PubChem CID136507386
Molecular FormulaC32H32F4N4
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine
SMILESC=C(NC(CC)(CC)c1ccc(-c2ccc(F)cc2)cc1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C32H32F4N4/c1-4-31(5-2,25-15-11-22(12-16-25)23-13-17-26(33)18-14-23)39-21(3)27-20-37-40-29(32(34,35)36)19-28(38-30(27)40)24-9-7-6-8-10-24/h6-18,20,28-29,38-39H,3-5,19H2,1-2H3
InChIKeyBZDAXKUXWKLGHE-UHFFFAOYSA-N
XLogP8.63
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
N-{Dicyclohexyl[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059345
(5R,7S)-N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234639
N',N'-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[1,5-a]quinazolin-5-yl]propane-1,3-diamine
CID 136260530
Cis-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136114964
N-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methyl]adamantan-1-amine
CID 136032632
1-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-ylmethyl)cyclobutan-1-amine
CID 136196636
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767593

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine?
The IUPAC name of 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine (CID 136507386) is 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine.
What is the SMILES notation for 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine?
The canonical SMILES for 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine is C=C(NC(CC)(CC)c1ccc(-c2ccc(F)cc2)cc1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine?
The InChIKey is BZDAXKUXWKLGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4/c1-4-31(5-2,25-15-11-22(12-16-25)23-13-17-26(33)18-14-23)39-21(3)27-20-37-40-29(32(34,35)36)19-28(38-30(27)40)24-9-7-6-8-10-24/h6-18,20,28-29,38-39H,3-5,19H2,1-2H3.
What are the key properties of 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine?
3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine has a molecular weight of 548.63 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)phenyl]-N-[1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenyl]pentan-3-amine is sourced from PubChem (CID 136507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).