N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C37H36ClF4N9O5 — CID 166140686

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(F)c3OCc3ccccc3)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C37H36ClF4N9O5/c1-2-28-31(47-12-14-48(15-13-47)33(53)30-32(26(39)10-11-43-30)56-22-23-6-4-3-5-7-23)34(54)51-36(45-35(46-51)49-16-18-55-19-17-49)50(28)21-29(52)44-27-9-8-24(20-25(27)38)37(40,41)42/h3-11,20H,2,12-19,21-22H2,1H3,(H,44,52)
InChIKeyQEVQPNVCTRXECH-UHFFFAOYSA-N
MW798.20 g/mol
LogP4.68
Rot. Bonds10

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 166140686) has the molecular formula C37H36ClF4N9O5 and a molecular weight of 798.20 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID166140686
Molecular FormulaC37H36ClF4N9O5
Molecular Weight798.20 g/mol
Exact Mass797.25
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(F)c3OCc3ccccc3)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C37H36ClF4N9O5/c1-2-28-31(47-12-14-48(15-13-47)33(53)30-32(26(39)10-11-43-30)56-22-23-6-4-3-5-7-23)34(54)51-36(45-35(46-51)49-16-18-55-19-17-49)50(28)21-29(52)44-27-9-8-24(20-25(27)38)37(40,41)42/h3-11,20H,2,12-19,21-22H2,1H3,(H,44,52)
InChIKeyQEVQPNVCTRXECH-UHFFFAOYSA-N
XLogP4.68
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.20
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 166140686) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(F)c3OCc3ccccc3)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is QEVQPNVCTRXECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF4N9O5/c1-2-28-31(47-12-14-48(15-13-47)33(53)30-32(26(39)10-11-43-30)56-22-23-6-4-3-5-7-23)34(54)51-36(45-35(46-51)49-16-18-55-19-17-49)50(28)21-29(52)44-27-9-8-24(20-25(27)38)37(40,41)42/h3-11,20H,2,12-19,21-22H2,1H3,(H,44,52).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 798.20 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 166140686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).