methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

C22H22ClF4N3O3 — CID 58921334

IUPACmethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H22ClF4N3O3/c1-33-19(31)11-21(18-7-6-15(23)12-28-18,30-20(32)29-17-4-2-3-5-17)13-8-14(22(25,26)27)10-16(24)9-13/h6-10,12,17H,2-5,11H2,1H3,(H2,29,30,32)/t21-/m0/s1
InChIKeyIQXIXSQFLDQZNF-NRFANRHFSA-N
MW487.88 g/mol
LogP4.94
Rot. Bonds6

About methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 58921334) has the molecular formula C22H22ClF4N3O3 and a molecular weight of 487.88 g/mol. Its IUPAC name is methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID58921334
Molecular FormulaC22H22ClF4N3O3
Molecular Weight487.88 g/mol
Exact Mass487.13
IUPAC Namemethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H22ClF4N3O3/c1-33-19(31)11-21(18-7-6-15(23)12-28-18,30-20(32)29-17-4-2-3-5-17)13-8-14(22(25,26)27)10-16(24)9-13/h6-10,12,17H,2-5,11H2,1H3,(H2,29,30,32)/t21-/m0/s1
InChIKeyIQXIXSQFLDQZNF-NRFANRHFSA-N
XLogP4.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.88
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 58921334) is methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is IQXIXSQFLDQZNF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClF4N3O3/c1-33-19(31)11-21(18-7-6-15(23)12-28-18,30-20(32)29-17-4-2-3-5-17)13-8-14(22(25,26)27)10-16(24)9-13/h6-10,12,17H,2-5,11H2,1H3,(H2,29,30,32)/t21-/m0/s1.
What are the key properties of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 487.88 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58921334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).