N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide

C22H15F6N5O2 — CID 148966177

IUPACN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1
InChIInChI=1S/C22H15F6N5O2/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(10-30-33)31-20(34)19-9-18(32-35-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,34)/t12-/m1/s1
InChIKeyPSWNDTMQCQCITD-GFCCVEGCSA-N
MW495.38 g/mol
LogP5.83
Rot. Bonds5

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 148966177) has the molecular formula C22H15F6N5O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide
PubChem CID148966177
Molecular FormulaC22H15F6N5O2
Molecular Weight495.38 g/mol
Exact Mass495.11
IUPAC NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1
InChIInChI=1S/C22H15F6N5O2/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(10-30-33)31-20(34)19-9-18(32-35-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,34)/t12-/m1/s1
InChIKeyPSWNDTMQCQCITD-GFCCVEGCSA-N
XLogP5.83
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide (CID 148966177) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide is C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1.
What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide?
The InChIKey is PSWNDTMQCQCITD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H15F6N5O2/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(10-30-33)31-20(34)19-9-18(32-35-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,34)/t12-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide?
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 148966177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).