N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline

C25H31FN6O — CID 18922408

IUPACN-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline
SMILESCOc1ccc(-n2cnnn2)cc1N(C)C1CCC(CN2CCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-30(23-15-21(10-12-24(23)33-2)32-17-27-28-29-32)22-11-7-19(16-31-13-3-4-14-31)25(22)18-5-8-20(26)9-6-18/h5-6,8-10,12,15,17,19,22,25H,3-4,7,11,13-14,16H2,1-2H3
InChIKeyFHNFXPKDCDCZEY-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.90
Rot. Bonds7

About N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline

N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline (PubChem CID 18922408) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline
PubChem CID18922408
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC NameN-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline
SMILESCOc1ccc(-n2cnnn2)cc1N(C)C1CCC(CN2CCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-30(23-15-21(10-12-24(23)33-2)32-17-27-28-29-32)22-11-7-19(16-31-13-3-4-14-31)25(22)18-5-8-20(26)9-6-18/h5-6,8-10,12,15,17,19,22,25H,3-4,7,11,13-14,16H2,1-2H3
InChIKeyFHNFXPKDCDCZEY-UHFFFAOYSA-N
XLogP3.90
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline?
The IUPAC name of N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline (CID 18922408) is N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline is COc1ccc(-n2cnnn2)cc1N(C)C1CCC(CN2CCCC2)C1c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline?
The InChIKey is FHNFXPKDCDCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-30(23-15-21(10-12-24(23)33-2)32-17-27-28-29-32)22-11-7-19(16-31-13-3-4-14-31)25(22)18-5-8-20(26)9-6-18/h5-6,8-10,12,15,17,19,22,25H,3-4,7,11,13-14,16H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline?
N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline has a molecular weight of 450.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 18922408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).