N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide

C24H25F3N4O2 — CID 58170330

IUPACN-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide
SMILESCCN1CCC[C@H]1COc1cc(NC(=O)c2cccc3c(C)ncnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2/c1-3-31-9-5-6-18(31)13-33-19-11-16(24(25,26)27)10-17(12-19)30-23(32)21-8-4-7-20-15(2)28-14-29-22(20)21/h4,7-8,10-12,14,18H,3,5-6,9,13H2,1-2H3,(H,30,32)/t18-/m0/s1
InChIKeyVXFMHEPGEUZGIG-SFHVURJKSA-N
MW458.48 g/mol
LogP5.07
Rot. Bonds6

About N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide

N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide (PubChem CID 58170330) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide
PubChem CID58170330
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide
SMILESCCN1CCC[C@H]1COc1cc(NC(=O)c2cccc3c(C)ncnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O2/c1-3-31-9-5-6-18(31)13-33-19-11-16(24(25,26)27)10-17(12-19)30-23(32)21-8-4-7-20-15(2)28-14-29-22(20)21/h4,7-8,10-12,14,18H,3,5-6,9,13H2,1-2H3,(H,30,32)/t18-/m0/s1
InChIKeyVXFMHEPGEUZGIG-SFHVURJKSA-N
XLogP5.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide?
The IUPAC name of N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide (CID 58170330) is N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide.
What is the SMILES notation for N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide?
The canonical SMILES for N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide is CCN1CCC[C@H]1COc1cc(NC(=O)c2cccc3c(C)ncnc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide?
The InChIKey is VXFMHEPGEUZGIG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-3-31-9-5-6-18(31)13-33-19-11-16(24(25,26)27)10-17(12-19)30-23(32)21-8-4-7-20-15(2)28-14-29-22(20)21/h4,7-8,10-12,14,18H,3,5-6,9,13H2,1-2H3,(H,30,32)/t18-/m0/s1.
What are the key properties of N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide?
N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-4-methylquinazoline-8-carboxamide is sourced from PubChem (CID 58170330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).