2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C17H19F3N6O — CID 56673153

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1
InChIKeyASMLDRAEBPYENO-NSHDSACASA-N
MW380.37 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 56673153) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID56673153
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1
InChIKeyASMLDRAEBPYENO-NSHDSACASA-N
XLogP2.27
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 56673153) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ASMLDRAEBPYENO-NSHDSACASA-N. The full InChI is InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 56673153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).