(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H19F3N2O2 — CID 124742139

IUPAC(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)15-7-5-12(6-8-15)16-10-17(16)20(28)26-11-14-4-2-1-3-13(14)9-18(26)19(25)27/h1-8,16-18H,9-11H2,(H2,25,27)/t16-,17+,18-/m0/s1
InChIKeyXEYOXAVFAZOSFS-KSZLIROESA-N
MW388.39 g/mol
LogP3.25
Rot. Bonds3

About (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 124742139) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID124742139
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)15-7-5-12(6-8-15)16-10-17(16)20(28)26-11-14-4-2-1-3-13(14)9-18(26)19(25)27/h1-8,16-18H,9-11H2,(H2,25,27)/t16-,17+,18-/m0/s1
InChIKeyXEYOXAVFAZOSFS-KSZLIROESA-N
XLogP3.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 124742139) is (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XEYOXAVFAZOSFS-KSZLIROESA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)15-7-5-12(6-8-15)16-10-17(16)20(28)26-11-14-4-2-1-3-13(14)9-18(26)19(25)27/h1-8,16-18H,9-11H2,(H2,25,27)/t16-,17+,18-/m0/s1.
What are the key properties of (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 124742139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).