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

C26H25ClF3N5O2S — CID 91008047

IUPAC2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1Cl)N1CCC(c2nc(C3=C[C@@]4(CCCc5ccccc54)ON3)cs2)CC1
InChIInChI=1S/C26H25ClF3N5O2S/c27-22-12-21(26(28,29)30)32-35(22)14-23(36)34-10-7-17(8-11-34)24-31-20(15-38-24)19-13-25(37-33-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12-13,15,17,33H,3,5,7-11,14H2/t25-/m1/s1
InChIKeyACVFIJWKXXZOFM-RUZDIDTESA-N
MW564.03 g/mol
LogP5.53
Rot. Bonds4

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

2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 91008047) has the molecular formula C26H25ClF3N5O2S and a molecular weight of 564.03 g/mol. Its IUPAC name is 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID91008047
Molecular FormulaC26H25ClF3N5O2S
Molecular Weight564.03 g/mol
Exact Mass563.14
IUPAC Name2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)cc1Cl)N1CCC(c2nc(C3=C[C@@]4(CCCc5ccccc54)ON3)cs2)CC1
InChIInChI=1S/C26H25ClF3N5O2S/c27-22-12-21(26(28,29)30)32-35(22)14-23(36)34-10-7-17(8-11-34)24-31-20(15-38-24)19-13-25(37-33-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12-13,15,17,33H,3,5,7-11,14H2/t25-/m1/s1
InChIKeyACVFIJWKXXZOFM-RUZDIDTESA-N
XLogP5.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.03
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 91008047) is 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)cc1Cl)N1CCC(c2nc(C3=C[C@@]4(CCCc5ccccc54)ON3)cs2)CC1.
What is the InChIKey of 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ACVFIJWKXXZOFM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25ClF3N5O2S/c27-22-12-21(26(28,29)30)32-35(22)14-23(36)34-10-7-17(8-11-34)24-31-20(15-38-24)19-13-25(37-33-19)9-3-5-16-4-1-2-6-18(16)25/h1-2,4,6,12-13,15,17,33H,3,5,7-11,14H2/t25-/m1/s1.
What are the key properties of 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 564.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(4R)-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2-oxazole]-3'-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91008047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).