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

C14H18ClF3N4O — CID 87543309

IUPACcis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide
SMILESCCCNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N4O/c1-2-6-19-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)7-20-13(15)22-11/h7-8,10H,2-6H2,1H3,(H,19,23)(H,20,21,22)/t8-,10+/m0/s1
InChIKeyLFOHOFJHYPQZTK-WCBMZHEXSA-N
MW350.77 g/mol
LogP3.26
Rot. Bonds5

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

cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide (PubChem CID 87543309) has the molecular formula C14H18ClF3N4O and a molecular weight of 350.77 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide
PubChem CID87543309
Molecular FormulaC14H18ClF3N4O
Molecular Weight350.77 g/mol
Exact Mass350.11
IUPAC Namecis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide
SMILESCCCNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N4O/c1-2-6-19-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)7-20-13(15)22-11/h7-8,10H,2-6H2,1H3,(H,19,23)(H,20,21,22)/t8-,10+/m0/s1
InChIKeyLFOHOFJHYPQZTK-WCBMZHEXSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.26
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]-N-propylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide (CID 87543309) is cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide is CCCNC(=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]-N-propylcyclopentane-1-carboxamide?
The InChIKey is LFOHOFJHYPQZTK-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H18ClF3N4O/c1-2-6-19-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)7-20-13(15)22-11/h7-8,10H,2-6H2,1H3,(H,19,23)(H,20,21,22)/t8-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylcyclopentane-1-carboxamide has a molecular weight of 350.77 g/mol, XLogP of 3.26, 5 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]-N-propylcyclopentane-1-carboxamide is sourced from PubChem (CID 87543309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).