4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide

C31H32F3N3O2 — CID 118722767

IUPAC4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N[C@@H]2CCNC2)ccc1C
InChIInChI=1S/C31H32F3N3O2/c1-3-5-23-17-25(11-8-20(23)2)29(38)37-28(30(39)36-27-14-15-35-19-27)16-21-9-12-22(13-10-21)24-6-4-7-26(18-24)31(32,33)34/h3-13,17-18,27-28,35H,14-16,19H2,1-2H3,(H,36,39)(H,37,38)/b5-3+/t27-,28+/m1/s1
InChIKeyJBGPTABXBVOSBM-UBUADSEMSA-N
MW535.61 g/mol
LogP5.53
Rot. Bonds8

About 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide

4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide (PubChem CID 118722767) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide
PubChem CID118722767
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N[C@@H]2CCNC2)ccc1C
InChIInChI=1S/C31H32F3N3O2/c1-3-5-23-17-25(11-8-20(23)2)29(38)37-28(30(39)36-27-14-15-35-19-27)16-21-9-12-22(13-10-21)24-6-4-7-26(18-24)31(32,33)34/h3-13,17-18,27-28,35H,14-16,19H2,1-2H3,(H,36,39)(H,37,38)/b5-3+/t27-,28+/m1/s1
InChIKeyJBGPTABXBVOSBM-UBUADSEMSA-N
XLogP5.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide?
The IUPAC name of 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide (CID 118722767) is 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide?
The canonical SMILES for 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide is C/C=C/c1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)N[C@@H]2CCNC2)ccc1C.
What is the InChIKey of 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide?
The InChIKey is JBGPTABXBVOSBM-UBUADSEMSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-3-5-23-17-25(11-8-20(23)2)29(38)37-28(30(39)36-27-14-15-35-19-27)16-21-9-12-22(13-10-21)24-6-4-7-26(18-24)31(32,33)34/h3-13,17-18,27-28,35H,14-16,19H2,1-2H3,(H,36,39)(H,37,38)/b5-3+/t27-,28+/m1/s1.
What are the key properties of 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide?
4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide has a molecular weight of 535.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-[(E)-prop-1-enyl]benzamide is sourced from PubChem (CID 118722767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).