N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

C23H22F4N4O3 — CID 42236779

IUPACN-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H22F4N4O3/c1-34-20-5-3-2-4-16(20)6-7-21(32)30-19-12-29-31(13-19)14-22(33)28-11-15-8-17(23(25,26)27)10-18(24)9-15/h2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,28,33)(H,30,32)
InChIKeyBAOAMZANVWRHJW-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.94
Rot. Bonds9

About N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide (PubChem CID 42236779) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
PubChem CID42236779
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC NameN-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H22F4N4O3/c1-34-20-5-3-2-4-16(20)6-7-21(32)30-19-12-29-31(13-19)14-22(33)28-11-15-8-17(23(25,26)27)10-18(24)9-15/h2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,28,33)(H,30,32)
InChIKeyBAOAMZANVWRHJW-UHFFFAOYSA-N
XLogP3.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide (CID 42236779) is N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide is COc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is BAOAMZANVWRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c1-34-20-5-3-2-4-16(20)6-7-21(32)30-19-12-29-31(13-19)14-22(33)28-11-15-8-17(23(25,26)27)10-18(24)9-15/h2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,28,33)(H,30,32).
What are the key properties of N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide?
N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 478.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 42236779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).