3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H29F3N4O3 — CID 91551102

IUPAC3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESNc1cc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)22-4-1-2-5-23(22)35-21-9-7-19(8-10-21)17-34-26(37)27(13-15-38-18-27)12-3-6-24(36)20-11-14-33-25(32)16-20/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H2,32,33)(H,34,37)
InChIKeyOYGBGJQJBBHCPP-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.50
Rot. Bonds10

About 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91551102) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91551102
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESNc1cc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)22-4-1-2-5-23(22)35-21-9-7-19(8-10-21)17-34-26(37)27(13-15-38-18-27)12-3-6-24(36)20-11-14-33-25(32)16-20/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H2,32,33)(H,34,37)
InChIKeyOYGBGJQJBBHCPP-UHFFFAOYSA-N
XLogP5.50
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91551102) is 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is Nc1cc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1.
What is the InChIKey of 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is OYGBGJQJBBHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c29-28(30,31)22-4-1-2-5-23(22)35-21-9-7-19(8-10-21)17-34-26(37)27(13-15-38-18-27)12-3-6-24(36)20-11-14-33-25(32)16-20/h1-2,4-5,7-11,14,16,35H,3,6,12-13,15,17-18H2,(H2,32,33)(H,34,37).
What are the key properties of 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-4-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).