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

C20H18ClF4N3O3 — CID 58920037

IUPACmethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@](NC(=O)NC1CC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C20H18ClF4N3O3/c1-31-17(29)9-19(16-5-2-13(21)10-26-16,28-18(30)27-15-3-4-15)11-6-12(20(23,24)25)8-14(22)7-11/h2,5-8,10,15H,3-4,9H2,1H3,(H2,27,28,30)/t19-/m0/s1
InChIKeyXTCNOHCKIOIGOR-IBGZPJMESA-N
MW459.83 g/mol
LogP4.16
Rot. Bonds6

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

methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 58920037) has the molecular formula C20H18ClF4N3O3 and a molecular weight of 459.83 g/mol. Its IUPAC name is methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID58920037
Molecular FormulaC20H18ClF4N3O3
Molecular Weight459.83 g/mol
Exact Mass459.10
IUPAC Namemethyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@](NC(=O)NC1CC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C20H18ClF4N3O3/c1-31-17(29)9-19(16-5-2-13(21)10-26-16,28-18(30)27-15-3-4-15)11-6-12(20(23,24)25)8-14(22)7-11/h2,5-8,10,15H,3-4,9H2,1H3,(H2,27,28,30)/t19-/m0/s1
InChIKeyXTCNOHCKIOIGOR-IBGZPJMESA-N
XLogP4.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate with MolForge

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Related Compounds

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
CID 58919900
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
CID 58920071
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea
CID 58920089
US10710967, Example 162
CID 155883381
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopentylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58921334
methyl 2-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridin-3-yl]acetate
CID 57770464
US10710967, Example 173
CID 155883392
US10710967, Example 208
CID 155883426
US10710967, Example 230
CID 155883447
US10710967, Example 250
CID 155883466
US10710967, Example 304
CID 155883519
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-2-oxooxolan-3-yl]urea
CID 16740078

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 58920037) is methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@](NC(=O)NC1CC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XTCNOHCKIOIGOR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18ClF4N3O3/c1-31-17(29)9-19(16-5-2-13(21)10-26-16,28-18(30)27-15-3-4-15)11-6-12(20(23,24)25)8-14(22)7-11/h2,5-8,10,15H,3-4,9H2,1H3,(H2,27,28,30)/t19-/m0/s1.
What are the key properties of methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 459.83 g/mol, XLogP of 4.16, 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-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58920037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).