N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline

C44H46F3N5 — CID 153445593

IUPACN,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1
InChIInChI=1S/C44H46F3N5/c1-41(2,3)30-14-10-29(11-15-30)40-48-36(26-37(49-40)38-27-39(51-50-38)44(45,46)47)28-12-20-33(21-13-28)52(34-22-16-31(17-23-34)42(4,5)6)35-24-18-32(19-25-35)43(7,8)9/h10-27H,1-9H3,(H,50,51)
InChIKeyHOXVBEFQIYOCDD-UHFFFAOYSA-N
MW701.88 g/mol
LogP12.58
Rot. Bonds6

About N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline

N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline (PubChem CID 153445593) has the molecular formula C44H46F3N5 and a molecular weight of 701.88 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline
PubChem CID153445593
Molecular FormulaC44H46F3N5
Molecular Weight701.88 g/mol
Exact Mass701.37
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1
InChIInChI=1S/C44H46F3N5/c1-41(2,3)30-14-10-29(11-15-30)40-48-36(26-37(49-40)38-27-39(51-50-38)44(45,46)47)28-12-20-33(21-13-28)52(34-22-16-31(17-23-34)42(4,5)6)35-24-18-32(19-25-35)43(7,8)9/h10-27H,1-9H3,(H,50,51)
InChIKeyHOXVBEFQIYOCDD-UHFFFAOYSA-N
XLogP12.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.88
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline (CID 153445593) is N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline is CC(C)(C)c1ccc(-c2nc(-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline?
The InChIKey is HOXVBEFQIYOCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N5/c1-41(2,3)30-14-10-29(11-15-30)40-48-36(26-37(49-40)38-27-39(51-50-38)44(45,46)47)28-12-20-33(21-13-28)52(34-22-16-31(17-23-34)42(4,5)6)35-24-18-32(19-25-35)43(7,8)9/h10-27H,1-9H3,(H,50,51).
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline?
N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline has a molecular weight of 701.88 g/mol, XLogP of 12.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-[2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]aniline is sourced from PubChem (CID 153445593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).