N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide

C26H33F2N5O2 — CID 21086898

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)CCCCn2cncn2)c1
InChIInChI=1S/C26H33F2N5O2/c1-2-19-6-5-7-20(10-19)15-29-16-25(34)24(13-21-11-22(27)14-23(28)12-21)32-26(35)8-3-4-9-33-18-30-17-31-33/h5-7,10-12,14,17-18,24-25,29,34H,2-4,8-9,13,15-16H2,1H3,(H,32,35)
InChIKeyJAEGRGDYXPEZBR-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.17
Rot. Bonds14

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide (PubChem CID 21086898) has the molecular formula C26H33F2N5O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
PubChem CID21086898
Molecular FormulaC26H33F2N5O2
Molecular Weight485.58 g/mol
Exact Mass485.26
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)CCCCn2cncn2)c1
InChIInChI=1S/C26H33F2N5O2/c1-2-19-6-5-7-20(10-19)15-29-16-25(34)24(13-21-11-22(27)14-23(28)12-21)32-26(35)8-3-4-9-33-18-30-17-31-33/h5-7,10-12,14,17-18,24-25,29,34H,2-4,8-9,13,15-16H2,1H3,(H,32,35)
InChIKeyJAEGRGDYXPEZBR-UHFFFAOYSA-N
XLogP3.17
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 21086250
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CID 21086553
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CID 21086603
CID 21086603
CID 57511658
CID 57511658
CID 57511738
CID 57511738
CID 58591375
CID 58591375
CID 58802444
CID 58802444
CID 58802731
CID 58802731
CID 58909446
CID 58909446
CID 59599049
CID 59599049

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide (CID 21086898) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)CCCCn2cncn2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide?
The InChIKey is JAEGRGDYXPEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c1-2-19-6-5-7-20(10-19)15-29-16-25(34)24(13-21-11-22(27)14-23(28)12-21)32-26(35)8-3-4-9-33-18-30-17-31-33/h5-7,10-12,14,17-18,24-25,29,34H,2-4,8-9,13,15-16H2,1H3,(H,32,35).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide has a molecular weight of 485.58 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide is sourced from PubChem (CID 21086898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).