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

C58H63ClF4N8O3 — CID 158146017

IUPAC4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)[nH]1.CCc1cnc(-c2cc(C(=O)O)c(C)cc2C2CC(F)(F)C2)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C29H30F2N4O.C17H18F2N2O2.C12H14N2.ClH/c1-3-23-17-33-27(34-23)26-13-24(18(2)12-25(26)22-14-29(30,31)15-22)28(36)35-10-8-21(9-11-35)20-6-4-19(16-32)5-7-20;1-3-11-8-20-15(21-11)14-5-12(16(22)23)9(2)4-13(14)10-6-17(18,19)7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h4-7,12-13,17,21-22H,3,8-11,14-15H2,1-2H3,(H,33,34);4-5,8,10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23);1-4,12,14H,5-8H2;1H
InChIKeyVFAGTQBIUGAPBN-UHFFFAOYSA-N
MW1031.64 g/mol
LogP12.96
Rot. Bonds10

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

4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158146017) has the molecular formula C58H63ClF4N8O3 and a molecular weight of 1031.64 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID158146017
Molecular FormulaC58H63ClF4N8O3
Molecular Weight1031.64 g/mol
Exact Mass1030.46
IUPAC Name4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESCCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)[nH]1.CCc1cnc(-c2cc(C(=O)O)c(C)cc2C2CC(F)(F)C2)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C29H30F2N4O.C17H18F2N2O2.C12H14N2.ClH/c1-3-23-17-33-27(34-23)26-13-24(18(2)12-25(26)22-14-29(30,31)15-22)28(36)35-10-8-21(9-11-35)20-6-4-19(16-32)5-7-20;1-3-11-8-20-15(21-11)14-5-12(16(22)23)9(2)4-13(14)10-6-17(18,19)7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h4-7,12-13,17,21-22H,3,8-11,14-15H2,1-2H3,(H,33,34);4-5,8,10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23);1-4,12,14H,5-8H2;1H
InChIKeyVFAGTQBIUGAPBN-UHFFFAOYSA-N
XLogP12.96
TPSA174.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.64
LogP ≤ 512.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride with MolForge

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 67511314
4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
CID 91400895
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 157248440
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
CID 157391324
N-ethyl-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
CID 157526992
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-(1-cyanocyclopropyl)-4-[3-[4-[(1-cyanocyclopropyl)carbamoyl]-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
CID 157582122
4-[[5-carbamoyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid;2-[[4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 158095996
N-(1-cyanocyclopropyl)-2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
CID 158138101
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
CID 158886085
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-ethyl-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
CID 159681781
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[(2S)-2-fluorocyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
CID 159800504

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158146017) is 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is CCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)[nH]1.CCc1cnc(-c2cc(C(=O)O)c(C)cc2C2CC(F)(F)C2)[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is VFAGTQBIUGAPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O.C17H18F2N2O2.C12H14N2.ClH/c1-3-23-17-33-27(34-23)26-13-24(18(2)12-25(26)22-14-29(30,31)15-22)28(36)35-10-8-21(9-11-35)20-6-4-19(16-32)5-7-20;1-3-11-8-20-15(21-11)14-5-12(16(22)23)9(2)4-13(14)10-6-17(18,19)7-10;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h4-7,12-13,17,21-22H,3,8-11,14-15H2,1-2H3,(H,33,34);4-5,8,10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23);1-4,12,14H,5-8H2;1H.
What are the key properties of 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?
4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 1031.64 g/mol, XLogP of 12.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoic acid;4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-imidazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).