5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid

C28H30FN3O3 — CID 11496587

IUPAC5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(F)c(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H30FN3O3/c29-24-11-10-21(15-23(24)28(34)35)22-12-13-31-25(16-22)26(14-18-4-2-1-3-5-18)32-27(33)20-8-6-19(17-30)7-9-20/h1-5,10-13,15-16,19-20,26H,6-9,14,17,30H2,(H,32,33)(H,34,35)
InChIKeyWYUPSIUWRHDELG-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.75
Rot. Bonds8

About 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid

5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid (PubChem CID 11496587) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid
PubChem CID11496587
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(F)c(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H30FN3O3/c29-24-11-10-21(15-23(24)28(34)35)22-12-13-31-25(16-22)26(14-18-4-2-1-3-5-18)32-27(33)20-8-6-19(17-30)7-9-20/h1-5,10-13,15-16,19-20,26H,6-9,14,17,30H2,(H,32,33)(H,34,35)
InChIKeyWYUPSIUWRHDELG-UHFFFAOYSA-N
XLogP4.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid (CID 11496587) is 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(F)c(C(=O)O)c3)ccn2)CC1.
What is the InChIKey of 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is WYUPSIUWRHDELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-24-11-10-21(15-23(24)28(34)35)22-12-13-31-25(16-22)26(14-18-4-2-1-3-5-18)32-27(33)20-8-6-19(17-30)7-9-20/h1-5,10-13,15-16,19-20,26H,6-9,14,17,30H2,(H,32,33)(H,34,35).
What are the key properties of 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid?
5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 475.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11496587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).