[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C25H31ClF5N7O4 — CID 158744805

IUPAC[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)N4CCC(F)(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClF2N7O2.C2HF3O2/c24-16-3-1-15(2-4-16)11-18-13-35-19(20(34)32-10-7-23(25,26)14-32)12-33(18)17-5-8-31(9-6-17)22-28-21(27)29-30-22;3-2(4,5)1(6)7/h1-4,17-19H,5-14H2,(H3,27,28,29,30);(H,6,7)/t18-,19+;/m0./s1
InChIKeyQOHOYSNOJNQYTR-GRTNUQQKSA-N
MW624.01 g/mol
LogP2.82
Rot. Bonds5

About [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 158744805) has the molecular formula C25H31ClF5N7O4 and a molecular weight of 624.01 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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID158744805
Molecular FormulaC25H31ClF5N7O4
Molecular Weight624.01 g/mol
Exact Mass623.20
IUPAC Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCC(N3C[C@H](C(=O)N4CCC(F)(F)C4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClF2N7O2.C2HF3O2/c24-16-3-1-15(2-4-16)11-18-13-35-19(20(34)32-10-7-23(25,26)14-32)12-33(18)17-5-8-31(9-6-17)22-28-21(27)29-30-22;3-2(4,5)1(6)7/h1-4,17-19H,5-14H2,(H3,27,28,29,30);(H,6,7)/t18-,19+;/m0./s1
InChIKeyQOHOYSNOJNQYTR-GRTNUQQKSA-N
XLogP2.82
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.01
LogP ≤ 52.82
H-Bond Donors ≤ 53
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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 158744805) is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is Nc1nc(N2CCC(N3C[C@H](C(=O)N4CCC(F)(F)C4)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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QOHOYSNOJNQYTR-GRTNUQQKSA-N. The full InChI is InChI=1S/C23H30ClF2N7O2.C2HF3O2/c24-16-3-1-15(2-4-16)11-18-13-35-19(20(34)32-10-7-23(25,26)14-32)12-33(18)17-5-8-31(9-6-17)22-28-21(27)29-30-22;3-2(4,5)1(6)7/h1-4,17-19H,5-14H2,(H3,27,28,29,30);(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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 624.01 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 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]morpholin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).