N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide

C24H23Cl2F3N4O2 — CID 22270451

IUPACN-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
SMILESCC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1cncc(Cl)c1
InChIInChI=1S/C24H23Cl2F3N4O2/c1-14(19(16-11-18(26)13-30-12-16)10-15-4-6-17(25)7-5-15)32-21(34)23(2,3)35-22-31-9-8-20(33-22)24(27,28)29/h4-9,11-14,19H,10H2,1-3H3,(H,32,34)
InChIKeyASZZIQUMTCBIGN-UHFFFAOYSA-N
MW527.37 g/mol
LogP5.89
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide

N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide (PubChem CID 22270451) has the molecular formula C24H23Cl2F3N4O2 and a molecular weight of 527.37 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
PubChem CID22270451
Molecular FormulaC24H23Cl2F3N4O2
Molecular Weight527.37 g/mol
Exact Mass526.12
IUPAC NameN-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
SMILESCC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1cncc(Cl)c1
InChIInChI=1S/C24H23Cl2F3N4O2/c1-14(19(16-11-18(26)13-30-12-16)10-15-4-6-17(25)7-5-15)32-21(34)23(2,3)35-22-31-9-8-20(33-22)24(27,28)29/h4-9,11-14,19H,10H2,1-3H3,(H,32,34)
InChIKeyASZZIQUMTCBIGN-UHFFFAOYSA-N
XLogP5.89
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide (CID 22270451) is N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide is CC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1cncc(Cl)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The InChIKey is ASZZIQUMTCBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O2/c1-14(19(16-11-18(26)13-30-12-16)10-15-4-6-17(25)7-5-15)32-21(34)23(2,3)35-22-31-9-8-20(33-22)24(27,28)29/h4-9,11-14,19H,10H2,1-3H3,(H,32,34).
What are the key properties of N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide has a molecular weight of 527.37 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(5-chloro-3-pyridinyl)butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide is sourced from PubChem (CID 22270451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).