N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide

C29H36F3N3O2 — CID 58111983

IUPACN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-15-9-14-25(35)22-16-21(17-33-18-22)23-12-7-8-13-24(23)29(30,31)32/h7-8,12-13,16-20,25-26H,3-6,9-11,14-15H2,1-2H3,(H,34,36)
InChIKeyCJFKEUZOTUIQOS-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.54
Rot. Bonds7

About N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide (PubChem CID 58111983) has the molecular formula C29H36F3N3O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
PubChem CID58111983
Molecular FormulaC29H36F3N3O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC NameN-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-15-9-14-25(35)22-16-21(17-33-18-22)23-12-7-8-13-24(23)29(30,31)32/h7-8,12-13,16-20,25-26H,3-6,9-11,14-15H2,1-2H3,(H,34,36)
InChIKeyCJFKEUZOTUIQOS-UHFFFAOYSA-N
XLogP6.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide (CID 58111983) is N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The InChIKey is CJFKEUZOTUIQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-15-9-14-25(35)22-16-21(17-33-18-22)23-12-7-8-13-24(23)29(30,31)32/h7-8,12-13,16-20,25-26H,3-6,9-11,14-15H2,1-2H3,(H,34,36).
What are the key properties of N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide has a molecular weight of 515.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-oxo-2-[2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide is sourced from PubChem (CID 58111983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).