N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide

C16H18F3N5O2 — CID 48568427

IUPACN-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H18F3N5O2/c1-11(25)20-7-8-21-15(26)22-10-12-2-4-13(5-3-12)24-9-6-14(23-24)16(17,18)19/h2-6,9H,7-8,10H2,1H3,(H,20,25)(H2,21,22,26)
InChIKeyMQHRJFOVVYEOJO-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.83
Rot. Bonds6

About N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide

N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide (PubChem CID 48568427) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide
PubChem CID48568427
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC NameN-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H18F3N5O2/c1-11(25)20-7-8-21-15(26)22-10-12-2-4-13(5-3-12)24-9-6-14(23-24)16(17,18)19/h2-6,9H,7-8,10H2,1H3,(H,20,25)(H2,21,22,26)
InChIKeyMQHRJFOVVYEOJO-UHFFFAOYSA-N
XLogP1.83
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide (CID 48568427) is N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide?
The InChIKey is MQHRJFOVVYEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-11(25)20-7-8-21-15(26)22-10-12-2-4-13(5-3-12)24-9-6-14(23-24)16(17,18)19/h2-6,9H,7-8,10H2,1H3,(H,20,25)(H2,21,22,26).
What are the key properties of N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide?
N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide has a molecular weight of 369.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide is sourced from PubChem (CID 48568427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).