N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

C29H36F3N3O3 — CID 44535271

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H36F3N3O3/c30-29(31,32)23-10-6-9-21(18-23)24-19-22(11-12-26(24)36)27(37)34-25(17-20-7-2-1-3-8-20)28(38)33-13-16-35-14-4-5-15-35/h6,9-12,18-20,25,36H,1-5,7-8,13-17H2,(H,33,38)(H,34,37)/t25-/m0/s1
InChIKeySPNHGMFIFSJOHI-VWLOTQADSA-N
MW531.62 g/mol
LogP5.36
Rot. Bonds9

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 44535271) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID44535271
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H36F3N3O3/c30-29(31,32)23-10-6-9-21(18-23)24-19-22(11-12-26(24)36)27(37)34-25(17-20-7-2-1-3-8-20)28(38)33-13-16-35-14-4-5-15-35/h6,9-12,18-20,25,36H,1-5,7-8,13-17H2,(H,33,38)(H,34,37)/t25-/m0/s1
InChIKeySPNHGMFIFSJOHI-VWLOTQADSA-N
XLogP5.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide (CID 44535271) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCCC1)c1ccc(O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SPNHGMFIFSJOHI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c30-29(31,32)23-10-6-9-21(18-23)24-19-22(11-12-26(24)36)27(37)34-25(17-20-7-2-1-3-8-20)28(38)33-13-16-35-14-4-5-15-35/h6,9-12,18-20,25,36H,1-5,7-8,13-17H2,(H,33,38)(H,34,37)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 531.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44535271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).