2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide

C26H48F2N6O2 — CID 134321911

IUPAC2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide
SMILESCCC(C)CCC(F)/C=N/C(C)C(C(=O)NC1CNCC(F)C1C1CCN(C2COC2)CC1)C(N)N
InChIInChI=1S/C26H48F2N6O2/c1-4-16(2)5-6-19(27)11-32-17(3)23(25(29)30)26(35)33-22-13-31-12-21(28)24(22)18-7-9-34(10-8-18)20-14-36-15-20/h11,16-25,31H,4-10,12-15,29-30H2,1-3H3,(H,33,35)/b32-11+
InChIKeyICDAPPDVQPFKEI-MPRHAZATSA-N
MW514.71 g/mol
LogP1.62
Rot. Bonds12

About 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide

2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide (PubChem CID 134321911) has the molecular formula C26H48F2N6O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide
PubChem CID134321911
Molecular FormulaC26H48F2N6O2
Molecular Weight514.71 g/mol
Exact Mass514.38
IUPAC Name2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide
SMILESCCC(C)CCC(F)/C=N/C(C)C(C(=O)NC1CNCC(F)C1C1CCN(C2COC2)CC1)C(N)N
InChIInChI=1S/C26H48F2N6O2/c1-4-16(2)5-6-19(27)11-32-17(3)23(25(29)30)26(35)33-22-13-31-12-21(28)24(22)18-7-9-34(10-8-18)20-14-36-15-20/h11,16-25,31H,4-10,12-15,29-30H2,1-3H3,(H,33,35)/b32-11+
InChIKeyICDAPPDVQPFKEI-MPRHAZATSA-N
XLogP1.62
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide?
The IUPAC name of 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide (CID 134321911) is 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide is CCC(C)CCC(F)/C=N/C(C)C(C(=O)NC1CNCC(F)C1C1CCN(C2COC2)CC1)C(N)N.
What is the InChIKey of 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide?
The InChIKey is ICDAPPDVQPFKEI-MPRHAZATSA-N. The full InChI is InChI=1S/C26H48F2N6O2/c1-4-16(2)5-6-19(27)11-32-17(3)23(25(29)30)26(35)33-22-13-31-12-21(28)24(22)18-7-9-34(10-8-18)20-14-36-15-20/h11,16-25,31H,4-10,12-15,29-30H2,1-3H3,(H,33,35)/b32-11+.
What are the key properties of 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide?
2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide has a molecular weight of 514.71 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-[(2-fluoro-5-methylheptylidene)amino]-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 134321911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).