1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C27H29F3N4O — CID 161312581

About 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 161312581) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 161312581
• Molecular Formula: C27H29F3N4O
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.23
• IUPAC Name: 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
• SMILES: CCC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1
• InChI: InChI=1S/C27H29F3N4O/c1-3-17(2)22-10-8-18(15-32-22)14-24-33-16-21(27(28,29)30)23(34-24)11-9-19-6-4-5-7-20(19)26(12-13-26)25(31)35/h4-8,10,15-17H,3,9,11-14H2,1-2H3,(H2,31,35)
• InChIKey: VJBVJPSNFPDVAN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 81.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 161312581) is 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CCC(C)c1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.

What is the InChIKey of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is VJBVJPSNFPDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c1-3-17(2)22-10-8-18(15-32-22)14-24-33-16-21(27(28,29)30)23(34-24)11-9-19-6-4-5-7-20(19)26(12-13-26)25(31)35/h4-8,10,15-17H,3,9,11-14H2,1-2H3,(H2,31,35).

What are the key properties of 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?

1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161312581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).