tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C30H31ClF7N3O7 — CID 138480412

IUPACtert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2C(F)(F)F)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H31ClF7N3O7/c1-29(2,3)48-22(43)12-20(21(42)13-47-25-23(34)17(32)11-18(33)24(25)35)40-26(44)14-6-8-41(9-7-14)28(46)27(45)39-19-10-15(31)4-5-16(19)30(36,37)38/h4-5,10-11,14,20-21,42H,6-9,12-13H2,1-3H3,(H,39,45)(H,40,44)/t20-,21?/m0/s1
InChIKeyYINHJWUMHLVHML-BGERDNNASA-N
MW714.03 g/mol
LogP4.75
Rot. Bonds9

About tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138480412) has the molecular formula C30H31ClF7N3O7 and a molecular weight of 714.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID138480412
Molecular FormulaC30H31ClF7N3O7
Molecular Weight714.03 g/mol
Exact Mass713.17
IUPAC Nametert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2C(F)(F)F)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H31ClF7N3O7/c1-29(2,3)48-22(43)12-20(21(42)13-47-25-23(34)17(32)11-18(33)24(25)35)40-26(44)14-6-8-41(9-7-14)28(46)27(45)39-19-10-15(31)4-5-16(19)30(36,37)38/h4-5,10-11,14,20-21,42H,6-9,12-13H2,1-3H3,(H,39,45)(H,40,44)/t20-,21?/m0/s1
InChIKeyYINHJWUMHLVHML-BGERDNNASA-N
XLogP4.75
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.03
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138480412) is tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2C(F)(F)F)CC1)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is YINHJWUMHLVHML-BGERDNNASA-N. The full InChI is InChI=1S/C30H31ClF7N3O7/c1-29(2,3)48-22(43)12-20(21(42)13-47-25-23(34)17(32)11-18(33)24(25)35)40-26(44)14-6-8-41(9-7-14)28(46)27(45)39-19-10-15(31)4-5-16(19)30(36,37)38/h4-5,10-11,14,20-21,42H,6-9,12-13H2,1-3H3,(H,39,45)(H,40,44)/t20-,21?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 714.03 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-[2-[5-chloro-2-(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138480412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).