N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C27H30F3IN2O3 — CID 58463896

IUPACN-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCC(O)(c3ccc(I)cc3)CC2)C1
InChIInChI=1S/C27H30F3IN2O3/c28-27(29,30)21-3-1-2-19(15-21)25(35)32-16-24(34)14-18-10-13-33(17-18)23-8-11-26(36,12-9-23)20-4-6-22(31)7-5-20/h1-7,15,18,23,36H,8-14,16-17H2,(H,32,35)/t18-,23?,26?/m0/s1
InChIKeyJRDUPLFRVACCIT-MSQOXCFKSA-N
MW614.45 g/mol
LogP5.15
Rot. Bonds7

About N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463896) has the molecular formula C27H30F3IN2O3 and a molecular weight of 614.45 g/mol. Its IUPAC name is N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
PubChem CID58463896
Molecular FormulaC27H30F3IN2O3
Molecular Weight614.45 g/mol
Exact Mass614.13
IUPAC NameN-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCC(O)(c3ccc(I)cc3)CC2)C1
InChIInChI=1S/C27H30F3IN2O3/c28-27(29,30)21-3-1-2-19(15-21)25(35)32-16-24(34)14-18-10-13-33(17-18)23-8-11-26(36,12-9-23)20-4-6-22(31)7-5-20/h1-7,15,18,23,36H,8-14,16-17H2,(H,32,35)/t18-,23?,26?/m0/s1
InChIKeyJRDUPLFRVACCIT-MSQOXCFKSA-N
XLogP5.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S)-1-[4-(2-cyclopropylpyrimidin-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463951
N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463966
N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463913
N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463903
N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463952
N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463985
N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69366164
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787817
N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide
CID 148907133
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463896) is N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCC(O)(c3ccc(I)cc3)CC2)C1.
What is the InChIKey of N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JRDUPLFRVACCIT-MSQOXCFKSA-N. The full InChI is InChI=1S/C27H30F3IN2O3/c28-27(29,30)21-3-1-2-19(15-21)25(35)32-16-24(34)14-18-10-13-33(17-18)23-8-11-26(36,12-9-23)20-4-6-22(31)7-5-20/h1-7,15,18,23,36H,8-14,16-17H2,(H,32,35)/t18-,23?,26?/m0/s1.
What are the key properties of N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?
N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 614.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).