cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C11H12ClF3N4O — CID 58809910

IUPACcis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c12-10-17-4-6(11(13,14)15)9(19-10)18-7-3-1-2-5(7)8(16)20/h4-5,7H,1-3H2,(H2,16,20)(H,17,18,19)/t5-,7+/m0/s1
InChIKeyNJZFSTQNVXPJAA-CAHLUQPWSA-N
MW308.69 g/mol
LogP2.21
Rot. Bonds3

About cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 58809910) has the molecular formula C11H12ClF3N4O and a molecular weight of 308.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID58809910
Molecular FormulaC11H12ClF3N4O
Molecular Weight308.69 g/mol
Exact Mass308.07
IUPAC Namecis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N4O/c12-10-17-4-6(11(13,14)15)9(19-10)18-7-3-1-2-5(7)8(16)20/h4-5,7H,1-3H2,(H2,16,20)(H,17,18,19)/t5-,7+/m0/s1
InChIKeyNJZFSTQNVXPJAA-CAHLUQPWSA-N
XLogP2.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 58809910) is cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is NJZFSTQNVXPJAA-CAHLUQPWSA-N. The full InChI is InChI=1S/C11H12ClF3N4O/c12-10-17-4-6(11(13,14)15)9(19-10)18-7-3-1-2-5(7)8(16)20/h4-5,7H,1-3H2,(H2,16,20)(H,17,18,19)/t5-,7+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 308.69 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 58809910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).