3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

C30H29F2N3 — CID 68622597

IUPAC3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C30H29F2N3/c1-21-28(22(2)35-17-4-3-5-29(35)33-21)16-20-34-18-14-25(15-19-34)30(23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24/h3-13,17H,2,14-16,18-20H2,1H3
InChIKeyTXKBOPXZUBIFRN-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.84
Rot. Bonds5

About 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (PubChem CID 68622597) has the molecular formula C30H29F2N3 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
PubChem CID68622597
Molecular FormulaC30H29F2N3
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C30H29F2N3/c1-21-28(22(2)35-17-4-3-5-29(35)33-21)16-20-34-18-14-25(15-19-34)30(23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24/h3-13,17H,2,14-16,18-20H2,1H3
InChIKeyTXKBOPXZUBIFRN-UHFFFAOYSA-N
XLogP6.84
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (CID 68622597) is 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is C=C1C(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)=C(C)N=C2C=CC=CN12.
What is the InChIKey of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The InChIKey is TXKBOPXZUBIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3/c1-21-28(22(2)35-17-4-3-5-29(35)33-21)16-20-34-18-14-25(15-19-34)30(23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24/h3-13,17H,2,14-16,18-20H2,1H3.
What are the key properties of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine has a molecular weight of 469.58 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is sourced from PubChem (CID 68622597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).