N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C23H25F3N2O4 — CID 172896140

IUPACN-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC[C@@H](O)[C@@H](CO)NC(=O)c1ccc2c(c1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H25F3N2O4/c1-14(30)20(13-29)27-22(32)17-5-6-18-12-28(8-7-16(18)11-17)21(31)10-15-3-2-4-19(9-15)23(24,25)26/h2-6,9,11,14,20,29-30H,7-8,10,12-13H2,1H3,(H,27,32)/t14-,20-/m1/s1
InChIKeyXTGZWRMQSCCXEC-JLTOFOAXSA-N
MW450.46 g/mol
LogP2.30
Rot. Bonds6

About N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 172896140) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID172896140
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC NameN-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC[C@@H](O)[C@@H](CO)NC(=O)c1ccc2c(c1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H25F3N2O4/c1-14(30)20(13-29)27-22(32)17-5-6-18-12-28(8-7-16(18)11-17)21(31)10-15-3-2-4-19(9-15)23(24,25)26/h2-6,9,11,14,20,29-30H,7-8,10,12-13H2,1H3,(H,27,32)/t14-,20-/m1/s1
InChIKeyXTGZWRMQSCCXEC-JLTOFOAXSA-N
XLogP2.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 172896140) is N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is C[C@@H](O)[C@@H](CO)NC(=O)c1ccc2c(c1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is XTGZWRMQSCCXEC-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(30)20(13-29)27-22(32)17-5-6-18-12-28(8-7-16(18)11-17)21(31)10-15-3-2-4-19(9-15)23(24,25)26/h2-6,9,11,14,20,29-30H,7-8,10,12-13H2,1H3,(H,27,32)/t14-,20-/m1/s1.
What are the key properties of N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 172896140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).