N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H28F3N3O2 — CID 25062663

IUPACN-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(CN3CCCC3)c2C1)N1CCc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C25H28F3N3O2/c26-25(27,28)22-7-3-5-18-15-31(12-9-20(18)22)24(32)29-19-13-21-17(14-30-10-1-2-11-30)6-4-8-23(21)33-16-19/h3-8,19H,1-2,9-16H2,(H,29,32)/t19-/m0/s1
InChIKeySPWUZPVTVJCJEO-IBGZPJMESA-N
MW459.51 g/mol
LogP4.37
Rot. Bonds3

About N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 25062663) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID25062663
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(CN3CCCC3)c2C1)N1CCc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C25H28F3N3O2/c26-25(27,28)22-7-3-5-18-15-31(12-9-20(18)22)24(32)29-19-13-21-17(14-30-10-1-2-11-30)6-4-8-23(21)33-16-19/h3-8,19H,1-2,9-16H2,(H,29,32)/t19-/m0/s1
InChIKeySPWUZPVTVJCJEO-IBGZPJMESA-N
XLogP4.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 25062663) is N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@@H]1COc2cccc(CN3CCCC3)c2C1)N1CCc2c(cccc2C(F)(F)F)C1.
What is the InChIKey of N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SPWUZPVTVJCJEO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28F3N3O2/c26-25(27,28)22-7-3-5-18-15-31(12-9-20(18)22)24(32)29-19-13-21-17(14-30-10-1-2-11-30)6-4-8-23(21)33-16-19/h3-8,19H,1-2,9-16H2,(H,29,32)/t19-/m0/s1.
What are the key properties of N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 25062663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).