N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide

C27H31F3N6O4 — CID 54761507

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
InChIInChI=1S/C27H31F3N6O4/c1-26(2,3)22-14-23(35-40-22)34-25(38)33-18-6-4-17(5-7-18)32-24(37)21-9-8-20(15-31-21)39-19-10-12-36(13-11-19)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,37)(H2,33,34,35,38)
InChIKeyDVPCNIKFABUUTG-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.67
Rot. Bonds7

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 54761507) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide
PubChem CID54761507
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
InChIInChI=1S/C27H31F3N6O4/c1-26(2,3)22-14-23(35-40-22)34-25(38)33-18-6-4-17(5-7-18)32-24(37)21-9-8-20(15-31-21)39-19-10-12-36(13-11-19)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,37)(H2,33,34,35,38)
InChIKeyDVPCNIKFABUUTG-UHFFFAOYSA-N
XLogP5.67
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide (CID 54761507) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide?
The InChIKey is DVPCNIKFABUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-26(2,3)22-14-23(35-40-22)34-25(38)33-18-6-4-17(5-7-18)32-24(37)21-9-8-20(15-31-21)39-19-10-12-36(13-11-19)16-27(28,29)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,37)(H2,33,34,35,38).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 54761507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).