4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

C57H65ClF4N10O3 — CID 161113099

About 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 161113099) has the molecular formula C57H65ClF4N10O3 and a molecular weight of 1049.66 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
• PubChem CID: 161113099
• Molecular Formula: C57H65ClF4N10O3
• Molecular Weight: 1049.66 g/mol
• Exact Mass: 1048.49
• IUPAC Name: 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
• SMILES: C.CCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)n[nH]1.CCc1nc(-c2cc(C(=O)O)c(C)cc2C2CC(F)(F)C2)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C28H29F2N5O.C16H17F2N3O2.C12H14N2.CH4.ClH/c1-3-25-32-26(34-33-25)24-13-22(17(2)12-23(24)21-14-28(29,30)15-21)27(36)35-10-8-20(9-11-35)19-6-4-18(16-31)5-7-19;1-3-13-19-14(21-20-13)12-5-10(15(22)23)8(2)4-11(12)9-6-16(17,18)7-9;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h4-7,12-13,20-21H,3,8-11,14-15H2,1-2H3,(H,32,33,34);4-5,9H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21);1-4,12,14H,5-8H2;1H4;1H
• InChIKey: ADRWHOHTKPJSFQ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 200.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.66
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The IUPAC name of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 161113099) is 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

What is the SMILES notation for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The canonical SMILES for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is C.CCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)n[nH]1.CCc1nc(-c2cc(C(=O)O)c(C)cc2C2CC(F)(F)C2)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.

What is the InChIKey of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

The InChIKey is ADRWHOHTKPJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O.C16H17F2N3O2.C12H14N2.CH4.ClH/c1-3-25-32-26(34-33-25)24-13-22(17(2)12-23(24)21-14-28(29,30)15-21)27(36)35-10-8-20(9-11-35)19-6-4-18(16-31)5-7-19;1-3-13-19-14(21-20-13)12-5-10(15(22)23)8(2)4-11(12)9-6-16(17,18)7-9;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h4-7,12-13,20-21H,3,8-11,14-15H2,1-2H3,(H,32,33,34);4-5,9H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21);1-4,12,14H,5-8H2;1H4;1H.

What are the key properties of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?

4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 1049.66 g/mol, XLogP of 12.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 161113099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).