tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C31H40ClF4N3O5 — CID 145399377

IUPACtert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCN(Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H40ClF4N3O5/c1-30(2,3)19-13-18(32)7-8-22(19)38-39-11-9-17(10-12-39)29(42)37-23(15-25(41)44-31(4,5)6)24(40)16-43-28-26(35)20(33)14-21(34)27(28)36/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42)
InChIKeyKIURIUSHDXFVGQ-UHFFFAOYSA-N
MW646.12 g/mol
LogP5.89
Rot. Bonds10

About tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 145399377) has the molecular formula C31H40ClF4N3O5 and a molecular weight of 646.12 g/mol. Its IUPAC name is tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID145399377
Molecular FormulaC31H40ClF4N3O5
Molecular Weight646.12 g/mol
Exact Mass645.26
IUPAC Nametert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCN(Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H40ClF4N3O5/c1-30(2,3)19-13-18(32)7-8-22(19)38-39-11-9-17(10-12-39)29(42)37-23(15-25(41)44-31(4,5)6)24(40)16-43-28-26(35)20(33)14-21(34)27(28)36/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42)
InChIKeyKIURIUSHDXFVGQ-UHFFFAOYSA-N
XLogP5.89
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 145399377) is tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCN(Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is KIURIUSHDXFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClF4N3O5/c1-30(2,3)19-13-18(32)7-8-22(19)38-39-11-9-17(10-12-39)29(42)37-23(15-25(41)44-31(4,5)6)24(40)16-43-28-26(35)20(33)14-21(34)27(28)36/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42).
What are the key properties of tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 646.12 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 145399377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).