N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C21H20F4N4O2 — CID 172633578

IUPACN-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1noc2ccccc12
InChIInChI=1S/C21H20F4N4O2/c1-29-18(17-13-7-2-3-8-14(13)31-28-17)16(11-5-4-6-11)19(27-29)26-15(30)9-12-10-20(22,23)21(12,24)25/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,26,27,30)/t12-/m0/s1
InChIKeyLSELKXPTOOINPE-LBPRGKRZSA-N
MW436.41 g/mol
LogP5.11
Rot. Bonds5

About N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633578) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633578
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC NameN-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1noc2ccccc12
InChIInChI=1S/C21H20F4N4O2/c1-29-18(17-13-7-2-3-8-14(13)31-28-17)16(11-5-4-6-11)19(27-29)26-15(30)9-12-10-20(22,23)21(12,24)25/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,26,27,30)/t12-/m0/s1
InChIKeyLSELKXPTOOINPE-LBPRGKRZSA-N
XLogP5.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633578) is N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1noc2ccccc12.
What is the InChIKey of N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is LSELKXPTOOINPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-29-18(17-13-7-2-3-8-14(13)31-28-17)16(11-5-4-6-11)19(27-29)26-15(30)9-12-10-20(22,23)21(12,24)25/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,26,27,30)/t12-/m0/s1.
What are the key properties of N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 436.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,2-benzoxazol-3-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).