[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid

C12H13BrF3N3O2 — CID 118308275

IUPAC[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid
SMILESO=C(O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c13-7-4-6(12(14,15)16)5-17-10(7)18-8-2-1-3-9(8)19-11(20)21/h4-5,8-9,19H,1-3H2,(H,17,18)(H,20,21)/t8-,9-/m0/s1
InChIKeyYSMNHNCYDQXFCX-IUCAKERBSA-N
MW368.15 g/mol
LogP3.46
Rot. Bonds3

About [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid

[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid (PubChem CID 118308275) has the molecular formula C12H13BrF3N3O2 and a molecular weight of 368.15 g/mol. Its IUPAC name is [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid
PubChem CID118308275
Molecular FormulaC12H13BrF3N3O2
Molecular Weight368.15 g/mol
Exact Mass367.01
IUPAC Name[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid
SMILESO=C(O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c13-7-4-6(12(14,15)16)5-17-10(7)18-8-2-1-3-9(8)19-11(20)21/h4-5,8-9,19H,1-3H2,(H,17,18)(H,20,21)/t8-,9-/m0/s1
InChIKeyYSMNHNCYDQXFCX-IUCAKERBSA-N
XLogP3.46
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid (CID 118308275) is [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid is O=C(O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1Br.
What is the InChIKey of [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid?
The InChIKey is YSMNHNCYDQXFCX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H13BrF3N3O2/c13-7-4-6(12(14,15)16)5-17-10(7)18-8-2-1-3-9(8)19-11(20)21/h4-5,8-9,19H,1-3H2,(H,17,18)(H,20,21)/t8-,9-/m0/s1.
What are the key properties of [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid?
[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid has a molecular weight of 368.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid is sourced from PubChem (CID 118308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).