4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide

C42H37F3N6O2 — CID 138721796

IUPAC4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide
SMILESCc1cc(-c2ccc(CCCC(=O)Nc3cccnc3)cc2)cc(-c2ccc(NC(=O)CCCc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)cn2)n1
InChIInChI=1S/C42H37F3N6O2/c1-28-23-34(32-16-12-30(13-17-32)6-2-8-40(52)50-35-7-4-22-46-26-35)24-38(49-28)37-20-19-36(27-47-37)51-41(53)9-3-5-29-10-14-31(15-11-29)33-18-21-39(48-25-33)42(43,44)45/h4,7,10-27H,2-3,5-6,8-9H2,1H3,(H,50,52)(H,51,53)
InChIKeyUFCQGQURCNAYTF-UHFFFAOYSA-N
MW714.79 g/mol
LogP9.52
Rot. Bonds13

About 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide

4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide (PubChem CID 138721796) has the molecular formula C42H37F3N6O2 and a molecular weight of 714.79 g/mol. Its IUPAC name is 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide
PubChem CID138721796
Molecular FormulaC42H37F3N6O2
Molecular Weight714.79 g/mol
Exact Mass714.29
IUPAC Name4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide
SMILESCc1cc(-c2ccc(CCCC(=O)Nc3cccnc3)cc2)cc(-c2ccc(NC(=O)CCCc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)cn2)n1
InChIInChI=1S/C42H37F3N6O2/c1-28-23-34(32-16-12-30(13-17-32)6-2-8-40(52)50-35-7-4-22-46-26-35)24-38(49-28)37-20-19-36(27-47-37)51-41(53)9-3-5-29-10-14-31(15-11-29)33-18-21-39(48-25-33)42(43,44)45/h4,7,10-27H,2-3,5-6,8-9H2,1H3,(H,50,52)(H,51,53)
InChIKeyUFCQGQURCNAYTF-UHFFFAOYSA-N
XLogP9.52
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide?
The IUPAC name of 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide (CID 138721796) is 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide?
The canonical SMILES for 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide is Cc1cc(-c2ccc(CCCC(=O)Nc3cccnc3)cc2)cc(-c2ccc(NC(=O)CCCc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)cn2)n1.
What is the InChIKey of 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide?
The InChIKey is UFCQGQURCNAYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N6O2/c1-28-23-34(32-16-12-30(13-17-32)6-2-8-40(52)50-35-7-4-22-46-26-35)24-38(49-28)37-20-19-36(27-47-37)51-41(53)9-3-5-29-10-14-31(15-11-29)33-18-21-39(48-25-33)42(43,44)45/h4,7,10-27H,2-3,5-6,8-9H2,1H3,(H,50,52)(H,51,53).
What are the key properties of 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide?
4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide has a molecular weight of 714.79 g/mol, XLogP of 9.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methyl-6-[5-[4-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]butanoylamino]-2-pyridinyl]-4-pyridinyl]phenyl]-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 138721796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).