2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C25H31F3N6O3 — CID 161175605

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC1(C)COCCN1C(=O)c1cc(Cc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N6O3/c1-24(2)14-37-7-6-34(24)22(36)16-8-15(9-17(11-16)25(26,27)28)10-20-19(21(30)35)12-31-23(32-20)33-5-3-4-18(29)13-33/h8-9,11-12,18H,3-7,10,13-14,29H2,1-2H3,(H2,30,35)/t18-/m0/s1
InChIKeyURTOAXBPYJALPA-SFHVURJKSA-N
MW520.56 g/mol
LogP2.36
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 161175605) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID161175605
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC1(C)COCCN1C(=O)c1cc(Cc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N6O3/c1-24(2)14-37-7-6-34(24)22(36)16-8-15(9-17(11-16)25(26,27)28)10-20-19(21(30)35)12-31-23(32-20)33-5-3-4-18(29)13-33/h8-9,11-12,18H,3-7,10,13-14,29H2,1-2H3,(H2,30,35)/t18-/m0/s1
InChIKeyURTOAXBPYJALPA-SFHVURJKSA-N
XLogP2.36
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 161175605) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is CC1(C)COCCN1C(=O)c1cc(Cc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is URTOAXBPYJALPA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-24(2)14-37-7-6-34(24)22(36)16-8-15(9-17(11-16)25(26,27)28)10-20-19(21(30)35)12-31-23(32-20)33-5-3-4-18(29)13-33/h8-9,11-12,18H,3-7,10,13-14,29H2,1-2H3,(H2,30,35)/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 161175605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).