benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C54H68N6O5 — CID 158145679

IUPACbenzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(O)c1ccccc1.O=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCNCC2)C1.O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(C4CCCCC4)cc3)C2)CC1
InChIInChI=1S/C27H33N3O2.C20H29N3O.C7H6O2/c31-26(23-9-5-2-6-10-23)29-17-15-28(16-18-29)25-19-30(20-25)27(32)24-13-11-22(12-14-24)21-7-3-1-4-8-21;24-20(23-14-19(15-23)22-12-10-21-11-13-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16;8-7(9)6-4-2-1-3-5-6/h2,5-6,9-14,21,25H,1,3-4,7-8,15-20H2;6-9,16,19,21H,1-5,10-15H2;1-5H,(H,8,9)
InChIKeyFUMHQTNNWDZNTL-UHFFFAOYSA-N
MW881.18 g/mol
LogP7.87
Rot. Bonds8

About benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 158145679) has the molecular formula C54H68N6O5 and a molecular weight of 881.18 g/mol. Its IUPAC name is benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Namebenzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID158145679
Molecular FormulaC54H68N6O5
Molecular Weight881.18 g/mol
Exact Mass880.53
IUPAC Namebenzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(O)c1ccccc1.O=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCNCC2)C1.O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(C4CCCCC4)cc3)C2)CC1
InChIInChI=1S/C27H33N3O2.C20H29N3O.C7H6O2/c31-26(23-9-5-2-6-10-23)29-17-15-28(16-18-29)25-19-30(20-25)27(32)24-13-11-22(12-14-24)21-7-3-1-4-8-21;24-20(23-14-19(15-23)22-12-10-21-11-13-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16;8-7(9)6-4-2-1-3-5-6/h2,5-6,9-14,21,25H,1,3-4,7-8,15-20H2;6-9,16,19,21H,1-5,10-15H2;1-5H,(H,8,9)
InChIKeyFUMHQTNNWDZNTL-UHFFFAOYSA-N
XLogP7.87
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.18
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 158145679) is benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is O=C(O)c1ccccc1.O=C(c1ccc(C2CCCCC2)cc1)N1CC(N2CCNCC2)C1.O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(C4CCCCC4)cc3)C2)CC1.
What is the InChIKey of benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is FUMHQTNNWDZNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.C20H29N3O.C7H6O2/c31-26(23-9-5-2-6-10-23)29-17-15-28(16-18-29)25-19-30(20-25)27(32)24-13-11-22(12-14-24)21-7-3-1-4-8-21;24-20(23-14-19(15-23)22-12-10-21-11-13-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16;8-7(9)6-4-2-1-3-5-6/h2,5-6,9-14,21,25H,1,3-4,7-8,15-20H2;6-9,16,19,21H,1-5,10-15H2;1-5H,(H,8,9).
What are the key properties of benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 881.18 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 158145679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).