2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide

C22H26FN7O2 — CID 22885619

IUPAC2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide
SMILESCOc1ccc(-n2cnnn2)cc1N(C)[C@H]1CC[C@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H26FN7O2/c1-29(19-11-16(7-10-20(19)32-2)30-13-26-27-28-30)18-9-8-17(25-12-21(24)31)22(18)14-3-5-15(23)6-4-14/h3-7,10-11,13,17-18,22,25H,8-9,12H2,1-2H3,(H2,24,31)/t17-,18-,22-/m0/s1
InChIKeyZWCXQFFZTRDFQH-SPEDKVCISA-N
MW439.50 g/mol
LogP1.64
Rot. Bonds8

About 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide

2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide (PubChem CID 22885619) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide.

Molecular Properties

Compound Name2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide
PubChem CID22885619
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide
SMILESCOc1ccc(-n2cnnn2)cc1N(C)[C@H]1CC[C@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H26FN7O2/c1-29(19-11-16(7-10-20(19)32-2)30-13-26-27-28-30)18-9-8-17(25-12-21(24)31)22(18)14-3-5-15(23)6-4-14/h3-7,10-11,13,17-18,22,25H,8-9,12H2,1-2H3,(H2,24,31)/t17-,18-,22-/m0/s1
InChIKeyZWCXQFFZTRDFQH-SPEDKVCISA-N
XLogP1.64
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide?
The IUPAC name of 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide (CID 22885619) is 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide.
What is the SMILES notation for 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide?
The canonical SMILES for 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide is COc1ccc(-n2cnnn2)cc1N(C)[C@H]1CC[C@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide?
The InChIKey is ZWCXQFFZTRDFQH-SPEDKVCISA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-29(19-11-16(7-10-20(19)32-2)30-13-26-27-28-30)18-9-8-17(25-12-21(24)31)22(18)14-3-5-15(23)6-4-14/h3-7,10-11,13,17-18,22,25H,8-9,12H2,1-2H3,(H2,24,31)/t17-,18-,22-/m0/s1.
What are the key properties of 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide?
2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide has a molecular weight of 439.50 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide is sourced from PubChem (CID 22885619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).