N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide

C22H17F3N2O3 — CID 25113806

IUPACN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-6-4-15(5-7-17)21(28)27-16-12-19-18(14-8-10-26-11-9-14)2-1-3-20(19)29-13-16/h1-11,16H,12-13H2,(H,27,28)/t16-/m0/s1
InChIKeyUCLANCKZRBWESY-INIZCTEOSA-N
MW414.38 g/mol
LogP4.38
Rot. Bonds4

About N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 25113806) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID25113806
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC NameN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-6-4-15(5-7-17)21(28)27-16-12-19-18(14-8-10-26-11-9-14)2-1-3-20(19)29-13-16/h1-11,16H,12-13H2,(H,27,28)/t16-/m0/s1
InChIKeyUCLANCKZRBWESY-INIZCTEOSA-N
XLogP4.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide (CID 25113806) is N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide is O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UCLANCKZRBWESY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-6-4-15(5-7-17)21(28)27-16-12-19-18(14-8-10-26-11-9-14)2-1-3-20(19)29-13-16/h1-11,16H,12-13H2,(H,27,28)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 414.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).