2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C25H17F9N4O2 — CID 139628110

IUPAC2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CC(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)C(c2ccccc2)=N1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H17F9N4O2/c26-23(27,28)19-10-15(11-20(36-19)24(29,30)31)18-12-38(37-22(18)14-4-2-1-3-5-14)13-21(39)35-16-6-8-17(9-7-16)40-25(32,33)34/h1-11,18H,12-13H2,(H,35,39)
InChIKeyDHCBWZNSOALDMA-UHFFFAOYSA-N
MW576.42 g/mol
LogP6.46
Rot. Bonds6

About 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 139628110) has the molecular formula C25H17F9N4O2 and a molecular weight of 576.42 g/mol. Its IUPAC name is 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID139628110
Molecular FormulaC25H17F9N4O2
Molecular Weight576.42 g/mol
Exact Mass576.12
IUPAC Name2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CC(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)C(c2ccccc2)=N1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H17F9N4O2/c26-23(27,28)19-10-15(11-20(36-19)24(29,30)31)18-12-38(37-22(18)14-4-2-1-3-5-14)13-21(39)35-16-6-8-17(9-7-16)40-25(32,33)34/h1-11,18H,12-13H2,(H,35,39)
InChIKeyDHCBWZNSOALDMA-UHFFFAOYSA-N
XLogP6.46
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(7-chloroquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628114
2-[5-(4-fluorophenyl)-4-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628072
N-[4-(trifluoromethoxy)phenyl]-2-[5-[4-(trifluoromethoxy)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazol-2-yl]acetamide
CID 139628081
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 139656682
methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
CID 139656451
5-phenyl-4-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987670
methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
CID 139633786
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
4-(1,3-benzodioxol-5-yl)-5-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 134115532
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
CID 18987687
2-[(4R)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2459874
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 139628110) is 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CC(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)C(c2ccccc2)=N1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DHCBWZNSOALDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9N4O2/c26-23(27,28)19-10-15(11-20(36-19)24(29,30)31)18-12-38(37-22(18)14-4-2-1-3-5-14)13-21(39)35-16-6-8-17(9-7-16)40-25(32,33)34/h1-11,18H,12-13H2,(H,35,39).
What are the key properties of 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 576.42 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 139628110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).