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

C22H21F4N3O2 — CID 110876114

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)Nc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H21F4N3O2/c23-17-11-19(20(30)28-9-8-14-4-1-2-5-15(14)12-28)29(13-17)21(31)27-18-7-3-6-16(10-18)22(24,25)26/h1-7,10,17,19H,8-9,11-13H2,(H,27,31)/t17-,19-/m0/s1
InChIKeyDNPCUMPPWIARJL-HKUYNNGSSA-N
MW435.42 g/mol
LogP4.23
Rot. Bonds2

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

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 110876114) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID110876114
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)Nc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H21F4N3O2/c23-17-11-19(20(30)28-9-8-14-4-1-2-5-15(14)12-28)29(13-17)21(31)27-18-7-3-6-16(10-18)22(24,25)26/h1-7,10,17,19H,8-9,11-13H2,(H,27,31)/t17-,19-/m0/s1
InChIKeyDNPCUMPPWIARJL-HKUYNNGSSA-N
XLogP4.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 110876114) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C([C@@H]1C[C@H](F)CN1C(=O)Nc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1.
What is the InChIKey of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DNPCUMPPWIARJL-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c23-17-11-19(20(30)28-9-8-14-4-1-2-5-15(14)12-28)29(13-17)21(31)27-18-7-3-6-16(10-18)22(24,25)26/h1-7,10,17,19H,8-9,11-13H2,(H,27,31)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 110876114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).