(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide

C21H23F4N7O2 — CID 176940812

IUPAC(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCCc1nnc(C2C[C@@H](C)CCN2C(=O)Nc2cc(-c3ncn(C)n3)c(C(F)(F)F)cc2F)o1
InChIInChI=1S/C21H23F4N7O2/c1-4-17-28-29-19(34-17)16-7-11(2)5-6-32(16)20(33)27-15-8-12(18-26-10-31(3)30-18)13(9-14(15)22)21(23,24)25/h8-11,16H,4-7H2,1-3H3,(H,27,33)/t11-,16?/m0/s1
InChIKeyGHIIEZSFOMCSJJ-CHPOKUKFSA-N
MW481.45 g/mol
LogP4.59
Rot. Bonds4

About (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide

(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide (PubChem CID 176940812) has the molecular formula C21H23F4N7O2 and a molecular weight of 481.45 g/mol. Its IUPAC name is (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide
PubChem CID176940812
Molecular FormulaC21H23F4N7O2
Molecular Weight481.45 g/mol
Exact Mass481.18
IUPAC Name(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCCc1nnc(C2C[C@@H](C)CCN2C(=O)Nc2cc(-c3ncn(C)n3)c(C(F)(F)F)cc2F)o1
InChIInChI=1S/C21H23F4N7O2/c1-4-17-28-29-19(34-17)16-7-11(2)5-6-32(16)20(33)27-15-8-12(18-26-10-31(3)30-18)13(9-14(15)22)21(23,24)25/h8-11,16H,4-7H2,1-3H3,(H,27,33)/t11-,16?/m0/s1
InChIKeyGHIIEZSFOMCSJJ-CHPOKUKFSA-N
XLogP4.59
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide (CID 176940812) is (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide is CCc1nnc(C2C[C@@H](C)CCN2C(=O)Nc2cc(-c3ncn(C)n3)c(C(F)(F)F)cc2F)o1.
What is the InChIKey of (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide?
The InChIKey is GHIIEZSFOMCSJJ-CHPOKUKFSA-N. The full InChI is InChI=1S/C21H23F4N7O2/c1-4-17-28-29-19(34-17)16-7-11(2)5-6-32(16)20(33)27-15-8-12(18-26-10-31(3)30-18)13(9-14(15)22)21(23,24)25/h8-11,16H,4-7H2,1-3H3,(H,27,33)/t11-,16?/m0/s1.
What are the key properties of (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide?
(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide has a molecular weight of 481.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 176940812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).