N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide

C23H23F2N9O2 — CID 162722883

IUPACN-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C23H23F2N9O2/c1-32-7-9-33(10-8-32)23(35)27-17-4-2-3-15(11-17)19-14-34(31-28-19)13-18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,35)
InChIKeyKFCWDPCDHAAOLX-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide

N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 162722883) has the molecular formula C23H23F2N9O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID162722883
Molecular FormulaC23H23F2N9O2
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC NameN-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1
InChIInChI=1S/C23H23F2N9O2/c1-32-7-9-33(10-8-32)23(35)27-17-4-2-3-15(11-17)19-14-34(31-28-19)13-18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,35)
InChIKeyKFCWDPCDHAAOLX-UHFFFAOYSA-N
XLogP3.16
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide
CID 134612039
5-{2-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644858
5-{4-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644860
4-[3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042916
US10464911, Example 33
CID 126507917
US10464911, Example 66
CID 126508476
US10464911, Example 70
CID 126508751
US10464911, Example 50
CID 126509177
5-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721876
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721909
7-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 162721915
5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 162721921

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide (CID 162722883) is N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)c2)CC1.
What is the InChIKey of N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is KFCWDPCDHAAOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9O2/c1-32-7-9-33(10-8-32)23(35)27-17-4-2-3-15(11-17)19-14-34(31-28-19)13-18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25/h2-6,11-12,14,20H,7-10,13H2,1H3,(H,27,35).
What are the key properties of N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide?
N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162722883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).