N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide

C25H21ClFN5O — CID 2010625

IUPACN-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H21ClFN5O/c26-19-10-6-17(7-11-19)21-15-22(18-8-12-20(27)13-9-18)32-25(28-21)30-24(31-32)29-23(33)14-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H2,28,29,30,31,33)/t21-,22+/m0/s1
InChIKeyXAFRWMZQANWLOB-FCHUYYIVSA-N
MW461.93 g/mol
LogP5.40
Rot. Bonds5

About N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide

N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide (PubChem CID 2010625) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
PubChem CID2010625
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC NameN-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H21ClFN5O/c26-19-10-6-17(7-11-19)21-15-22(18-8-12-20(27)13-9-18)32-25(28-21)30-24(31-32)29-23(33)14-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H2,28,29,30,31,33)/t21-,22+/m0/s1
InChIKeyXAFRWMZQANWLOB-FCHUYYIVSA-N
XLogP5.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5R,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 2010626
N-[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136752632
N-[(5R,7R)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 136822562
N-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135581504
5-[[(5R,7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoate
CID 2012908
N-[(5R,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 136705011
N-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135956568
N-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135910746
N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 2027689
2-(4-methoxyphenyl)-N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2015230
N-[(5S,7S)-5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 135910759
N-[(5R,7S)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
CID 135910755

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide (CID 2010625) is N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide?
The InChIKey is XAFRWMZQANWLOB-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c26-19-10-6-17(7-11-19)21-15-22(18-8-12-20(27)13-9-18)32-25(28-21)30-24(31-32)29-23(33)14-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H2,28,29,30,31,33)/t21-,22+/m0/s1.
What are the key properties of N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide?
N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide has a molecular weight of 461.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7R)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 2010625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).