N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide

C21H16F11N3O3 — CID 162600351

IUPACN-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide
SMILESC=C(CC(F)(F)F)c1cc(OCC(F)(F)F)nc(CC(=O)N(c2ccc(OC(C)(F)F)cc2)C(F)(F)F)n1
InChIInChI=1S/C21H16F11N3O3/c1-11(9-19(24,25)26)14-7-16(37-10-20(27,28)29)34-15(33-14)8-17(36)35(21(30,31)32)12-3-5-13(6-4-12)38-18(2,22)23/h3-7H,1,8-10H2,2H3
InChIKeyKWJNMXSRCJAYLV-UHFFFAOYSA-N
MW567.36 g/mol
LogP6.47
Rot. Bonds9

About N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide

N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide (PubChem CID 162600351) has the molecular formula C21H16F11N3O3 and a molecular weight of 567.36 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide
PubChem CID162600351
Molecular FormulaC21H16F11N3O3
Molecular Weight567.36 g/mol
Exact Mass567.10
IUPAC NameN-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide
SMILESC=C(CC(F)(F)F)c1cc(OCC(F)(F)F)nc(CC(=O)N(c2ccc(OC(C)(F)F)cc2)C(F)(F)F)n1
InChIInChI=1S/C21H16F11N3O3/c1-11(9-19(24,25)26)14-7-16(37-10-20(27,28)29)34-15(33-14)8-17(36)35(21(30,31)32)12-3-5-13(6-4-12)38-18(2,22)23/h3-7H,1,8-10H2,2H3
InChIKeyKWJNMXSRCJAYLV-UHFFFAOYSA-N
XLogP6.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
CID 162600363
(E)-3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-N-(2-fluoroethyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162600382
ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate
CID 135069490
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 2746140
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120519827
2-[4-(1,1-difluoroethoxy)phenoxy]acetyl chloride
CID 142905158
methyl 4-cyano-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
CID 138584566
methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
CID 102941448
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 87382535
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 75303570

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide?
The IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide (CID 162600351) is N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide.
What is the SMILES notation for N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide?
The canonical SMILES for N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide is C=C(CC(F)(F)F)c1cc(OCC(F)(F)F)nc(CC(=O)N(c2ccc(OC(C)(F)F)cc2)C(F)(F)F)n1.
What is the InChIKey of N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide?
The InChIKey is KWJNMXSRCJAYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F11N3O3/c1-11(9-19(24,25)26)14-7-16(37-10-20(27,28)29)34-15(33-14)8-17(36)35(21(30,31)32)12-3-5-13(6-4-12)38-18(2,22)23/h3-7H,1,8-10H2,2H3.
What are the key properties of N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide?
N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide has a molecular weight of 567.36 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethoxy)phenyl]-2-[4-(4,4,4-trifluorobut-1-en-2-yl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-N-(trifluoromethyl)acetamide is sourced from PubChem (CID 162600351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).