N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H17F4N5O3 — CID 167186017

IUPACN-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCO[C@@H](C)[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H17F4N5O3/c1-9(29-3)14(17-24-15(26-30-17)10-5-4-6-11(19)7-10)23-16(28)12-8-13(18(20,21)22)25-27(12)2/h4-9,14H,1-3H3,(H,23,28)/t9-,14-/m0/s1
InChIKeyNDPINBKRAPCDHJ-XPTSAGLGSA-N
MW427.36 g/mol
LogP3.13
Rot. Bonds6

About N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167186017) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167186017
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC NameN-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCO[C@@H](C)[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H17F4N5O3/c1-9(29-3)14(17-24-15(26-30-17)10-5-4-6-11(19)7-10)23-16(28)12-8-13(18(20,21)22)25-27(12)2/h4-9,14H,1-3H3,(H,23,28)/t9-,14-/m0/s1
InChIKeyNDPINBKRAPCDHJ-XPTSAGLGSA-N
XLogP3.13
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167186017) is N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CO[C@@H](C)[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NDPINBKRAPCDHJ-XPTSAGLGSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-9(29-3)14(17-24-15(26-30-17)10-5-4-6-11(19)7-10)23-16(28)12-8-13(18(20,21)22)25-27(12)2/h4-9,14H,1-3H3,(H,23,28)/t9-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167186017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).