(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H22F3N3O4 — CID 98398975

IUPAC(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C29H22F3N3O4/c30-29(31,32)21-9-4-11-23(16-21)33-26(36)19-8-3-10-22(14-19)34-27(37)24-15-18-6-1-2-7-20(18)17-35(24)28(38)25-12-5-13-39-25/h1-14,16,24H,15,17H2,(H,33,36)(H,34,37)/t24-/m0/s1
InChIKeyYTEIXYIHSAOZHI-DEOSSOPVSA-N
MW533.51 g/mol
LogP5.76
Rot. Bonds5

About (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 98398975) has the molecular formula C29H22F3N3O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID98398975
Molecular FormulaC29H22F3N3O4
Molecular Weight533.51 g/mol
Exact Mass533.16
IUPAC Name(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C29H22F3N3O4/c30-29(31,32)21-9-4-11-23(16-21)33-26(36)19-8-3-10-22(14-19)34-27(37)24-15-18-6-1-2-7-20(18)17-35(24)28(38)25-12-5-13-39-25/h1-14,16,24H,15,17H2,(H,33,36)(H,34,37)/t24-/m0/s1
InChIKeyYTEIXYIHSAOZHI-DEOSSOPVSA-N
XLogP5.76
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55416137
2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56520547
N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
(3S)-2-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11901583
2-(furan-2-carbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75893989
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654
N-[(2R)-1-oxo-1-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propan-2-yl]furan-2-carboxamide
CID 30341754
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41050420

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 98398975) is (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1.
What is the InChIKey of (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YTEIXYIHSAOZHI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22F3N3O4/c30-29(31,32)21-9-4-11-23(16-21)33-26(36)19-8-3-10-22(14-19)34-27(37)24-15-18-6-1-2-7-20(18)17-35(24)28(38)25-12-5-13-39-25/h1-14,16,24H,15,17H2,(H,33,36)(H,34,37)/t24-/m0/s1.
What are the key properties of (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 98398975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).