4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one

C29H31F3N6O2 — CID 53317417

IUPAC4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESO=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIInChI=1S/C29H31F3N6O2/c30-29(31,32)19-36-13-8-24(9-14-36)38-28(39)37(25-6-5-20-3-1-2-4-21(20)17-25)27(35-38)22-7-12-33-26(18-22)34-23-10-15-40-16-11-23/h1-7,12,17-18,23-24H,8-11,13-16,19H2,(H,33,34)
InChIKeySRTMONQYBOXBGE-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.04
Rot. Bonds6

About 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 53317417) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID53317417
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESO=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIInChI=1S/C29H31F3N6O2/c30-29(31,32)19-36-13-8-24(9-14-36)38-28(39)37(25-6-5-20-3-1-2-4-21(20)17-25)27(35-38)22-7-12-33-26(18-22)34-23-10-15-40-16-11-23/h1-7,12,17-18,23-24H,8-11,13-16,19H2,(H,33,34)
InChIKeySRTMONQYBOXBGE-UHFFFAOYSA-N
XLogP5.04
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 53317417) is 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one is O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1.
What is the InChIKey of 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is SRTMONQYBOXBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c30-29(31,32)19-36-13-8-24(9-14-36)38-28(39)37(25-6-5-20-3-1-2-4-21(20)17-25)27(35-38)22-7-12-33-26(18-22)34-23-10-15-40-16-11-23/h1-7,12,17-18,23-24H,8-11,13-16,19H2,(H,33,34).
What are the key properties of 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 552.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 53317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).