2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C25H30FN5O — CID 41041791

IUPAC2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCC(C)[C@@H](NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H30FN5O/c1-17(2)24(18-7-11-20(26)12-8-18)27-16-23(32)28-21-13-9-19(10-14-21)25-30-29-22-6-4-3-5-15-31(22)25/h7-14,17,24,27H,3-6,15-16H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyVCBVGRNHGFEENC-XMMPIXPASA-N
MW435.55 g/mol
LogP4.74
Rot. Bonds7

About 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 41041791) has the molecular formula C25H30FN5O and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID41041791
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC Name2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCC(C)[C@@H](NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H30FN5O/c1-17(2)24(18-7-11-20(26)12-8-18)27-16-23(32)28-21-13-9-19(10-14-21)25-30-29-22-6-4-3-5-15-31(22)25/h7-14,17,24,27H,3-6,15-16H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyVCBVGRNHGFEENC-XMMPIXPASA-N
XLogP4.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 41041791) is 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is CC(C)[C@@H](NCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is VCBVGRNHGFEENC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30FN5O/c1-17(2)24(18-7-11-20(26)12-8-18)27-16-23(32)28-21-13-9-19(10-14-21)25-30-29-22-6-4-3-5-15-31(22)25/h7-14,17,24,27H,3-6,15-16H2,1-2H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 41041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).