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N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide

C27H27F6N5O3 — CID 155730137

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide
SMILESCN(c1ccc(C(F)(F)F)cc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cc1F)C1CCN(C2COC2)CC1
InChIInChI=1S/C27H27F6N5O3/c1-36(19-6-8-37(9-7-19)20-13-40-14-20)22-5-4-18(27(31,32)33)11-23(22)38(15-39)12-17-3-2-16(10-21(17)28)25-34-35-26(41-25)24(29)30/h2-5,10-11,15,19-20,24H,6-9,12-14H2,1H3
InChIKeyPEQQENBPGBRZRO-UHFFFAOYSA-N
MW583.53 g/mol
LogP5.29
Rot. Bonds9

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide (PubChem CID 155730137) has the molecular formula C27H27F6N5O3 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide
PubChem CID155730137
Molecular FormulaC27H27F6N5O3
Molecular Weight583.53 g/mol
Exact Mass583.20
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide
SMILESCN(c1ccc(C(F)(F)F)cc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cc1F)C1CCN(C2COC2)CC1
InChIInChI=1S/C27H27F6N5O3/c1-36(19-6-8-37(9-7-19)20-13-40-14-20)22-5-4-18(27(31,32)33)11-23(22)38(15-39)12-17-3-2-16(10-21(17)28)25-34-35-26(41-25)24(29)30/h2-5,10-11,15,19-20,24H,6-9,12-14H2,1H3
InChIKeyPEQQENBPGBRZRO-UHFFFAOYSA-N
XLogP5.29
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide (CID 155730137) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide is CN(c1ccc(C(F)(F)F)cc1N(C=O)Cc1ccc(-c2nnc(C(F)F)o2)cc1F)C1CCN(C2COC2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
The InChIKey is PEQQENBPGBRZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O3/c1-36(19-6-8-37(9-7-19)20-13-40-14-20)22-5-4-18(27(31,32)33)11-23(22)38(15-39)12-17-3-2-16(10-21(17)28)25-34-35-26(41-25)24(29)30/h2-5,10-11,15,19-20,24H,6-9,12-14H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide has a molecular weight of 583.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-5-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 155730137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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