3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C24H20F3N5O3 — CID 44540465

IUPAC3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CN(c2ncccn2)C1
InChIInChI=1S/C24H20F3N5O3/c25-24(26,27)35-17-8-6-15(7-9-17)12-30-21(33)20-18-4-1-2-5-19(18)22(34)32(20)16-13-31(14-16)23-28-10-3-11-29-23/h1-11,16,20H,12-14H2,(H,30,33)
InChIKeyDDMGUIDCNWXERX-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.08
Rot. Bonds6

About 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44540465) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44540465
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CN(c2ncccn2)C1
InChIInChI=1S/C24H20F3N5O3/c25-24(26,27)35-17-8-6-15(7-9-17)12-30-21(33)20-18-4-1-2-5-19(18)22(34)32(20)16-13-31(14-16)23-28-10-3-11-29-23/h1-11,16,20H,12-14H2,(H,30,33)
InChIKeyDDMGUIDCNWXERX-UHFFFAOYSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
3-[7-methyl-3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylic acid
CID 69003960
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
3-methylidene-2-[(1-pyridin-2-ylcyclopropyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 89119238
7-fluoro-2-(oxan-4-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540659
3-oxo-2-(oxolan-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540657
4-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544548
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
N-[(4-hydroxyphenyl)methyl]-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxamide
CID 70943708

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44540465) is 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CN(c2ncccn2)C1.
What is the InChIKey of 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is DDMGUIDCNWXERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c25-24(26,27)35-17-8-6-15(7-9-17)12-30-21(33)20-18-4-1-2-5-19(18)22(34)32(20)16-13-31(14-16)23-28-10-3-11-29-23/h1-11,16,20H,12-14H2,(H,30,33).
What are the key properties of 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(1-pyrimidin-2-ylazetidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44540465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).