5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one

C22H21F3N6O2 — CID 25141797

IUPAC5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F3N6O2/c1-13-11-30(6-7-31(13)19-5-3-16(10-26-19)22(23,24)25)12-15-9-27-29-20(15)14-2-4-18-17(8-14)28-21(32)33-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,29)(H,28,32)/t13-/m0/s1
InChIKeyBJYFBCDGWVATFV-ZDUSSCGKSA-N
MW458.44 g/mol
LogP3.64
Rot. Bonds4

About 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one

5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 25141797) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID25141797
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F3N6O2/c1-13-11-30(6-7-31(13)19-5-3-16(10-26-19)22(23,24)25)12-15-9-27-29-20(15)14-2-4-18-17(8-14)28-21(32)33-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,29)(H,28,32)/t13-/m0/s1
InChIKeyBJYFBCDGWVATFV-ZDUSSCGKSA-N
XLogP3.64
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 25141797) is 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one is C[C@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BJYFBCDGWVATFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-11-30(6-7-31(13)19-5-3-16(10-26-19)22(23,24)25)12-15-9-27-29-20(15)14-2-4-18-17(8-14)28-21(32)33-18/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,29)(H,28,32)/t13-/m0/s1.
What are the key properties of 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one?
5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 458.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 25141797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).