N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C21H28F3N5O3S — CID 24754095

IUPACN-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C21H28F3N5O3S/c1-12-21(13(2)28(3)26-12)33(31,32)27-16-4-6-29(7-5-16)20(30)10-15(25)8-14-9-18(23)19(24)11-17(14)22/h9,11,15-16,27H,4-8,10,25H2,1-3H3/t15-/m1/s1
InChIKeyUAHDICQZXSYRAQ-OAHLLOKOSA-N
MW487.55 g/mol
LogP1.68
Rot. Bonds7

About N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 24754095) has the molecular formula C21H28F3N5O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID24754095
Molecular FormulaC21H28F3N5O3S
Molecular Weight487.55 g/mol
Exact Mass487.19
IUPAC NameN-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C21H28F3N5O3S/c1-12-21(13(2)28(3)26-12)33(31,32)27-16-4-6-29(7-5-16)20(30)10-15(25)8-14-9-18(23)19(24)11-17(14)22/h9,11,15-16,27H,4-8,10,25H2,1-3H3/t15-/m1/s1
InChIKeyUAHDICQZXSYRAQ-OAHLLOKOSA-N
XLogP1.68
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 24754095) is N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is UAHDICQZXSYRAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28F3N5O3S/c1-12-21(13(2)28(3)26-12)33(31,32)27-16-4-6-29(7-5-16)20(30)10-15(25)8-14-9-18(23)19(24)11-17(14)22/h9,11,15-16,27H,4-8,10,25H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 487.55 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 24754095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).