ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate

C15H18ClF4N3O2 — CID 86714787

IUPACethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C15H18ClF4N3O2/c1-2-25-11(24)7-10(14(15(18,19)20)5-3-4-6-14)22-12-9(17)8-21-13(16)23-12/h8,10H,2-7H2,1H3,(H,21,22,23)
InChIKeyVCQZRYUQPSXTNE-UHFFFAOYSA-N
MW383.77 g/mol
LogP4.13
Rot. Bonds6

About ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate

ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate (PubChem CID 86714787) has the molecular formula C15H18ClF4N3O2 and a molecular weight of 383.77 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate
PubChem CID86714787
Molecular FormulaC15H18ClF4N3O2
Molecular Weight383.77 g/mol
Exact Mass383.10
IUPAC Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C15H18ClF4N3O2/c1-2-25-11(24)7-10(14(15(18,19)20)5-3-4-6-14)22-12-9(17)8-21-13(16)23-12/h8,10H,2-7H2,1H3,(H,21,22,23)
InChIKeyVCQZRYUQPSXTNE-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate (CID 86714787) is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate is CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C(F)(F)F)CCCC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
The InChIKey is VCQZRYUQPSXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF4N3O2/c1-2-25-11(24)7-10(14(15(18,19)20)5-3-4-6-14)22-12-9(17)8-21-13(16)23-12/h8,10H,2-7H2,1H3,(H,21,22,23).
What are the key properties of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate?
ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate has a molecular weight of 383.77 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoate is sourced from PubChem (CID 86714787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).