2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C22H21ClF3N3O2 — CID 24990485

IUPAC2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H21ClF3N3O2/c1-14(30)21(31)28-9-8-18(13-28)29(17-7-6-15(11-27)20(23)10-17)12-16-4-2-3-5-19(16)22(24,25)26/h2-7,10,14,18,30H,8-9,12-13H2,1H3/t14-,18-/m0/s1
InChIKeyLPNFSDSLOPBCHK-KSSFIOAISA-N
MW451.88 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 24990485) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID24990485
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H21ClF3N3O2/c1-14(30)21(31)28-9-8-18(13-28)29(17-7-6-15(11-27)20(23)10-17)12-16-4-2-3-5-19(16)22(24,25)26/h2-7,10,14,18,30H,8-9,12-13H2,1H3/t14-,18-/m0/s1
InChIKeyLPNFSDSLOPBCHK-KSSFIOAISA-N
XLogP4.22
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 24990485) is 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is LPNFSDSLOPBCHK-KSSFIOAISA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-14(30)21(31)28-9-8-18(13-28)29(17-7-6-15(11-27)20(23)10-17)12-16-4-2-3-5-19(16)22(24,25)26/h2-7,10,14,18,30H,8-9,12-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 451.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 24990485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).