ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate

C29H30F4N4O3 — CID 58921739

IUPACethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C29H30F4N4O3/c1-2-40-27(39)36-24-12-13-25(34-18-24)28(17-19-8-4-3-5-9-19,37-26(38)35-23-10-6-7-11-23)20-14-21(29(31,32)33)16-22(30)15-20/h3-5,8-9,12-16,18,23H,2,6-7,10-11,17H2,1H3,(H,36,39)(H2,35,37,38)
InChIKeyMWSQWGKJOKHYRV-UHFFFAOYSA-N
MW558.58 g/mol
LogP6.54
Rot. Bonds8

About ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate

ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate (PubChem CID 58921739) has the molecular formula C29H30F4N4O3 and a molecular weight of 558.58 g/mol. Its IUPAC name is ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate
PubChem CID58921739
Molecular FormulaC29H30F4N4O3
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC Nameethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C29H30F4N4O3/c1-2-40-27(39)36-24-12-13-25(34-18-24)28(17-19-8-4-3-5-9-19,37-26(38)35-23-10-6-7-11-23)20-14-21(29(31,32)33)16-22(30)15-20/h3-5,8-9,12-16,18,23H,2,6-7,10-11,17H2,1H3,(H,36,39)(H2,35,37,38)
InChIKeyMWSQWGKJOKHYRV-UHFFFAOYSA-N
XLogP6.54
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate (CID 58921739) is ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate?
The InChIKey is MWSQWGKJOKHYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O3/c1-2-40-27(39)36-24-12-13-25(34-18-24)28(17-19-8-4-3-5-9-19,37-26(38)35-23-10-6-7-11-23)20-14-21(29(31,32)33)16-22(30)15-20/h3-5,8-9,12-16,18,23H,2,6-7,10-11,17H2,1H3,(H,36,39)(H2,35,37,38).
What are the key properties of ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate?
ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate has a molecular weight of 558.58 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 58921739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).