methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate

C22H21F4N5O2 — CID 67669275

IUPACmethyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NCc2cc(-n3cnnn3)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H21F4N5O2/c1-33-21(32)18-6-7-19(20(18)14-2-4-16(23)5-3-14)27-11-13-8-15(22(24,25)26)10-17(9-13)31-12-28-29-30-31/h2-5,8-10,12,18-20,27H,6-7,11H2,1H3/t18-,19-,20+/m0/s1
InChIKeyWLJVTKSQLYCQKH-SLFFLAALSA-N
MW463.44 g/mol
LogP3.65
Rot. Bonds6

About methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate

methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate (PubChem CID 67669275) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate
PubChem CID67669275
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Namemethyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NCc2cc(-n3cnnn3)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H21F4N5O2/c1-33-21(32)18-6-7-19(20(18)14-2-4-16(23)5-3-14)27-11-13-8-15(22(24,25)26)10-17(9-13)31-12-28-29-30-31/h2-5,8-10,12,18-20,27H,6-7,11H2,1H3/t18-,19-,20+/m0/s1
InChIKeyWLJVTKSQLYCQKH-SLFFLAALSA-N
XLogP3.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 86752554
methyl (1S,2S,3S)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885777
methyl (1R,2R,3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885643
2-[[(1S,2S,3S)-2-(4-fluorophenyl)-3-[2-methoxy-N-methyl-5-(tetrazol-1-yl)anilino]cyclopentyl]amino]acetamide
CID 22885619
methyl 2-(4-fluorophenyl)-3-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclopentane-1-carboxylate
CID 67668919
methyl (1S,2S,3S)-3-[2-(cyclopropylmethoxy)-N-methyl-3-(tetrazol-1-yl)anilino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 54346487
methyl 2-(4-fluorophenyl)-3-[(2-methoxy-5-pyridin-3-ylphenyl)methylamino]cyclopentane-1-carboxylate
CID 67667060
1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-(piperidin-4-ylmethyl)urea
CID 74247300
[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 98067004
3-cyclopentyl-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]propanamide
CID 1231769
N-[3-methoxy-5-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 4155435
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[4-(4-fluorophenyl)phenyl]methylamino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11478748

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate (CID 67669275) is methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NCc2cc(-n3cnnn3)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate?
The InChIKey is WLJVTKSQLYCQKH-SLFFLAALSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-33-21(32)18-6-7-19(20(18)14-2-4-16(23)5-3-14)27-11-13-8-15(22(24,25)26)10-17(9-13)31-12-28-29-30-31/h2-5,8-10,12,18-20,27H,6-7,11H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate?
methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate has a molecular weight of 463.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-2-(4-fluorophenyl)-3-[[3-(tetrazol-1-yl)-5-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 67669275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).