N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

C28H31N5O2 — CID 44819877

IUPACN-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H31N5O2/c34-28(30-25-16-9-10-17-27(25)35-24-14-6-5-7-15-24)18-8-3-1-2-4-11-20-33-22-26(31-32-33)23-13-12-19-29-21-23/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34)
InChIKeyPWIXCKYNKWYRSA-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.50
Rot. Bonds13

About N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (PubChem CID 44819877) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.

Molecular Properties

Compound NameN-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
PubChem CID44819877
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H31N5O2/c34-28(30-25-16-9-10-17-27(25)35-24-14-6-5-7-15-24)18-8-3-1-2-4-11-20-33-22-26(31-32-33)23-13-12-19-29-21-23/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34)
InChIKeyPWIXCKYNKWYRSA-UHFFFAOYSA-N
XLogP6.50
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The IUPAC name of N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (CID 44819877) is N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.
What is the SMILES notation for N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The canonical SMILES for N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is O=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The InChIKey is PWIXCKYNKWYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-28(30-25-16-9-10-17-27(25)35-24-14-6-5-7-15-24)18-8-3-1-2-4-11-20-33-22-26(31-32-33)23-13-12-19-29-21-23/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34).
What are the key properties of N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide has a molecular weight of 469.59 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is sourced from PubChem (CID 44819877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).