(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H31ClF3N7O4 — CID 161359319

IUPAC(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)NC4CC4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN7O2.C2HF3O2/c23-15-3-1-14(2-4-15)11-18-13-32-19(20(31)25-16-5-6-16)12-30(18)17-7-9-29(10-8-17)22-26-21(24)27-28-22;3-2(4,5)1(6)7/h1-4,16-19H,5-13H2,(H,25,31)(H3,24,26,27,28);(H,6,7)/t18-,19+;/m0./s1
InChIKeyZVQAOIYNTVLDGL-GRTNUQQKSA-N
MW574.00 g/mol
LogP2.23
Rot. Bonds6

About (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 161359319) has the molecular formula C24H31ClF3N7O4 and a molecular weight of 574.00 g/mol. Its IUPAC name is (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID161359319
Molecular FormulaC24H31ClF3N7O4
Molecular Weight574.00 g/mol
Exact Mass573.21
IUPAC Name(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)NC4CC4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN7O2.C2HF3O2/c23-15-3-1-14(2-4-15)11-18-13-32-19(20(31)25-16-5-6-16)12-30(18)17-7-9-29(10-8-17)22-26-21(24)27-28-22;3-2(4,5)1(6)7/h1-4,16-19H,5-13H2,(H,25,31)(H3,24,26,27,28);(H,6,7)/t18-,19+;/m0./s1
InChIKeyZVQAOIYNTVLDGL-GRTNUQQKSA-N
XLogP2.23
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.00
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 161359319) is (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid is Nc1nc(N2CCC(N3C[C@H](C(=O)NC4CC4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZVQAOIYNTVLDGL-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H30ClN7O2.C2HF3O2/c23-15-3-1-14(2-4-15)11-18-13-32-19(20(31)25-16-5-6-16)12-30(18)17-7-9-29(10-8-17)22-26-21(24)27-28-22;3-2(4,5)1(6)7/h1-4,16-19H,5-13H2,(H,25,31)(H3,24,26,27,28);(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.00 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161359319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).