(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide

C20H20F3N5O2 — CID 52945786

IUPAC(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide
SMILESN#Cc1nc(CCCN2CCOC[C@H]2C(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/m0/s1
InChIKeyCSSISWGEWWLJQI-KRWDZBQOSA-N
MW419.41 g/mol
LogP2.15
Rot. Bonds6

About (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide

(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide (PubChem CID 52945786) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide
PubChem CID52945786
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide
SMILESN#Cc1nc(CCCN2CCOC[C@H]2C(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/m0/s1
InChIKeyCSSISWGEWWLJQI-KRWDZBQOSA-N
XLogP2.15
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide (CID 52945786) is (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide is N#Cc1nc(CCCN2CCOC[C@H]2C(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide?
The InChIKey is CSSISWGEWWLJQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/m0/s1.
What are the key properties of (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide?
(3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]morpholine-3-carboxamide is sourced from PubChem (CID 52945786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).