N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide

C32H34F3N5O3 — CID 118722740

IUPACN-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide
SMILESCN(C)CCNC(=O)C(Cc1ccc(-c2cc(C(F)(F)F)nn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C32H34F3N5O3/c1-39(2)18-17-36-31(42)26(19-22-13-15-24(16-14-22)27-20-29(32(33,34)35)38-40(27)3)37-30(41)25-11-7-8-12-28(25)43-21-23-9-5-4-6-10-23/h4-16,20,26H,17-19,21H2,1-3H3,(H,36,42)(H,37,41)
InChIKeyLEAFRVMELBUZIA-UHFFFAOYSA-N
MW593.65 g/mol
LogP4.70
Rot. Bonds12

About N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide

N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide (PubChem CID 118722740) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide
PubChem CID118722740
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide
SMILESCN(C)CCNC(=O)C(Cc1ccc(-c2cc(C(F)(F)F)nn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C32H34F3N5O3/c1-39(2)18-17-36-31(42)26(19-22-13-15-24(16-14-22)27-20-29(32(33,34)35)38-40(27)3)37-30(41)25-11-7-8-12-28(25)43-21-23-9-5-4-6-10-23/h4-16,20,26H,17-19,21H2,1-3H3,(H,36,42)(H,37,41)
InChIKeyLEAFRVMELBUZIA-UHFFFAOYSA-N
XLogP4.70
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide (CID 118722740) is N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide is CN(C)CCNC(=O)C(Cc1ccc(-c2cc(C(F)(F)F)nn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide?
The InChIKey is LEAFRVMELBUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-39(2)18-17-36-31(42)26(19-22-13-15-24(16-14-22)27-20-29(32(33,34)35)38-40(27)3)37-30(41)25-11-7-8-12-28(25)43-21-23-9-5-4-6-10-23/h4-16,20,26H,17-19,21H2,1-3H3,(H,36,42)(H,37,41).
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide?
N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide has a molecular weight of 593.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 118722740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).