2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H25F6N5O2S — CID 23725187

IUPAC2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1C(F)(F)F)N1CCC(c2nc(C3=NO[C@]4(CCCc5ccccc54)C3)cs2)CC1
InChIInChI=1S/C27H25F6N5O2S/c28-26(29,30)21-12-22(27(31,32)33)38(35-21)14-23(39)37-10-7-17(8-11-37)24-34-20(15-41-24)19-13-25(40-36-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12,15,17H,3,5,7-11,13-14H2/t25-/m1/s1
InChIKeyQNVDOHLLAOOYQB-RUZDIDTESA-N
MW597.59 g/mol
LogP6.14
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 23725187) has the molecular formula C27H25F6N5O2S and a molecular weight of 597.59 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID23725187
Molecular FormulaC27H25F6N5O2S
Molecular Weight597.59 g/mol
Exact Mass597.16
IUPAC Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1C(F)(F)F)N1CCC(c2nc(C3=NO[C@]4(CCCc5ccccc54)C3)cs2)CC1
InChIInChI=1S/C27H25F6N5O2S/c28-26(29,30)21-12-22(27(31,32)33)38(35-21)14-23(39)37-10-7-17(8-11-37)24-34-20(15-41-24)19-13-25(40-36-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12,15,17H,3,5,7-11,13-14H2/t25-/m1/s1
InChIKeyQNVDOHLLAOOYQB-RUZDIDTESA-N
XLogP6.14
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 23725187) is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)cc1C(F)(F)F)N1CCC(c2nc(C3=NO[C@]4(CCCc5ccccc54)C3)cs2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QNVDOHLLAOOYQB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25F6N5O2S/c28-26(29,30)21-12-22(27(31,32)33)38(35-21)14-23(39)37-10-7-17(8-11-37)24-34-20(15-41-24)19-13-25(40-36-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12,15,17H,3,5,7-11,13-14H2/t25-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 597.59 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23725187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).