methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

C25H28FN5O3 — CID 54346487

IUPACmethyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](N(C)c2cccc(-n3cnnn3)c2OCC2CC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O3/c1-30(20-13-12-19(25(32)33-2)23(20)17-8-10-18(26)11-9-17)21-4-3-5-22(31-15-27-28-29-31)24(21)34-14-16-6-7-16/h3-5,8-11,15-16,19-20,23H,6-7,12-14H2,1-2H3/t19-,20-,23+/m0/s1
InChIKeyUCQQELTXZHZNPL-SXWKCWPCSA-N
MW465.53 g/mol
LogP3.76
Rot. Bonds8

About methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 54346487) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID54346487
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Namemethyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](N(C)c2cccc(-n3cnnn3)c2OCC2CC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O3/c1-30(20-13-12-19(25(32)33-2)23(20)17-8-10-18(26)11-9-17)21-4-3-5-22(31-15-27-28-29-31)24(21)34-14-16-6-7-16/h3-5,8-11,15-16,19-20,23H,6-7,12-14H2,1-2H3/t19-,20-,23+/m0/s1
InChIKeyUCQQELTXZHZNPL-SXWKCWPCSA-N
XLogP3.76
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 54346487) is methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](N(C)c2cccc(-n3cnnn3)c2OCC2CC2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is UCQQELTXZHZNPL-SXWKCWPCSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-30(20-13-12-19(25(32)33-2)23(20)17-8-10-18(26)11-9-17)21-4-3-5-22(31-15-27-28-29-31)24(21)34-14-16-6-7-16/h3-5,8-11,15-16,19-20,23H,6-7,12-14H2,1-2H3/t19-,20-,23+/m0/s1.
What are the key properties of methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 54346487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).