N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C27H29F5N6O3 — CID 175566063

IUPACN-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(CC1(C(F)(F)F)CC1)c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1
InChIInChI=1S/C27H29F5N6O3/c1-13-21(38-41-37-13)24(40)35-19(12-25(6-7-25)27(30,31)32)23-33-17-5-4-16(9-18(17)34-23)22(15-2-3-15)36-20(39)8-14-10-26(28,29)11-14/h4-5,9,14-15,19,22H,2-3,6-8,10-12H2,1H3,(H,33,34)(H,35,40)(H,36,39)
InChIKeyQUTTXSZIFZLKER-UHFFFAOYSA-N
MW580.56 g/mol
LogP5.46
Rot. Bonds10

About N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175566063) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID175566063
Molecular FormulaC27H29F5N6O3
Molecular Weight580.56 g/mol
Exact Mass580.22
IUPAC NameN-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(CC1(C(F)(F)F)CC1)c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1
InChIInChI=1S/C27H29F5N6O3/c1-13-21(38-41-37-13)24(40)35-19(12-25(6-7-25)27(30,31)32)23-33-17-5-4-16(9-18(17)34-23)22(15-2-3-15)36-20(39)8-14-10-26(28,29)11-14/h4-5,9,14-15,19,22H,2-3,6-8,10-12H2,1H3,(H,33,34)(H,35,40)(H,36,39)
InChIKeyQUTTXSZIFZLKER-UHFFFAOYSA-N
XLogP5.46
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 175566063) is N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)NC(CC1(C(F)(F)F)CC1)c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1.
What is the InChIKey of N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is QUTTXSZIFZLKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N6O3/c1-13-21(38-41-37-13)24(40)35-19(12-25(6-7-25)27(30,31)32)23-33-17-5-4-16(9-18(17)34-23)22(15-2-3-15)36-20(39)8-14-10-26(28,29)11-14/h4-5,9,14-15,19,22H,2-3,6-8,10-12H2,1H3,(H,33,34)(H,35,40)(H,36,39).
What are the key properties of N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 580.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175566063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).