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

C25H31FN6O — CID 70347413

IUPACN-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2nn[nH]n2)cc1N(C)[C@H]1CC[C@H](CN2CCCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-31(22-15-18(8-12-23(22)33-2)25-27-29-30-28-25)21-11-7-19(16-32-13-3-4-14-32)24(21)17-5-9-20(26)10-6-17/h5-6,8-10,12,15,19,21,24H,3-4,7,11,13-14,16H2,1-2H3,(H,27,28,29,30)/t19-,21+,24-/m1/s1
InChIKeyZGDQDTDUBUTJFX-NHCICSSKSA-N
MW450.56 g/mol
LogP4.11
Rot. Bonds7

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

N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline (PubChem CID 70347413) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline
PubChem CID70347413
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC NameN-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline
SMILESCOc1ccc(-c2nn[nH]n2)cc1N(C)[C@H]1CC[C@H](CN2CCCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-31(22-15-18(8-12-23(22)33-2)25-27-29-30-28-25)21-11-7-19(16-32-13-3-4-14-32)24(21)17-5-9-20(26)10-6-17/h5-6,8-10,12,15,19,21,24H,3-4,7,11,13-14,16H2,1-2H3,(H,27,28,29,30)/t19-,21+,24-/m1/s1
InChIKeyZGDQDTDUBUTJFX-NHCICSSKSA-N
XLogP4.11
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline (CID 70347413) is N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline is COc1ccc(-c2nn[nH]n2)cc1N(C)[C@H]1CC[C@H](CN2CCCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is ZGDQDTDUBUTJFX-NHCICSSKSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-31(22-15-18(8-12-23(22)33-2)25-27-29-30-28-25)21-11-7-19(16-32-13-3-4-14-32)24(21)17-5-9-20(26)10-6-17/h5-6,8-10,12,15,19,21,24H,3-4,7,11,13-14,16H2,1-2H3,(H,27,28,29,30)/t19-,21+,24-/m1/s1.
What are the key properties of N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline?
N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline has a molecular weight of 450.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-2-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)cyclopentyl]-2-methoxy-N-methyl-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 70347413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).