(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide

C18H18F3N5O — CID 11603261

IUPAC(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
SMILESC[C@@H](NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C18H18F3N5O/c1-11(17(23)27)24-7-3-6-14-9-15(26-16(10-22)25-14)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-9,11,24H,3,6-7H2,1H3,(H2,23,27)/t11-/m1/s1
InChIKeyPCWZALWMBQCSBY-LLVKDONJSA-N
MW377.37 g/mol
LogP2.43
Rot. Bonds7

About (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide

(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide (PubChem CID 11603261) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
PubChem CID11603261
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
SMILESC[C@@H](NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C18H18F3N5O/c1-11(17(23)27)24-7-3-6-14-9-15(26-16(10-22)25-14)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-9,11,24H,3,6-7H2,1H3,(H2,23,27)/t11-/m1/s1
InChIKeyPCWZALWMBQCSBY-LLVKDONJSA-N
XLogP2.43
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
4-[3-[(3,5-difluoro-2-pyridinyl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69048465
1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
CID 68825785
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099
4-[2-(2-methylpropylamino)ethoxy]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 90971200

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide?
The IUPAC name of (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide (CID 11603261) is (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide.
What is the SMILES notation for (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide?
The canonical SMILES for (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide is C[C@@H](NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O.
What is the InChIKey of (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide?
The InChIKey is PCWZALWMBQCSBY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11(17(23)27)24-7-3-6-14-9-15(26-16(10-22)25-14)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-9,11,24H,3,6-7H2,1H3,(H2,23,27)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide?
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide has a molecular weight of 377.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide is sourced from PubChem (CID 11603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).