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

C34H46ClF4N3O7 — CID 145399376

IUPACacetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde
SMILESC=O.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.CC=O
InChIInChI=1S/C31H40ClF4N3O5.C2H4O.CH2O/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;1-2-3;1-2/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42);2H,1H3;1H2
InChIKeyRRHKUZQWTOFUAQ-UHFFFAOYSA-N
MW720.20 g/mol
LogP5.91
Rot. Bonds10

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

acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde (PubChem CID 145399376) has the molecular formula C34H46ClF4N3O7 and a molecular weight of 720.20 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde
PubChem CID145399376
Molecular FormulaC34H46ClF4N3O7
Molecular Weight720.20 g/mol
Exact Mass719.30
IUPAC Nameacetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde
SMILESC=O.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.CC=O
InChIInChI=1S/C31H40ClF4N3O5.C2H4O.CH2O/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;1-2-3;1-2/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42);2H,1H3;1H2
InChIKeyRRHKUZQWTOFUAQ-UHFFFAOYSA-N
XLogP5.91
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.20
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde?
The IUPAC name of acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde (CID 145399376) is acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde.
What is the SMILES notation for acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde?
The canonical SMILES for acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde is C=O.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.CC=O.
What is the InChIKey of acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde?
The InChIKey is RRHKUZQWTOFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClF4N3O5.C2H4O.CH2O/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;1-2-3;1-2/h7-8,13-14,17,23-24,38,40H,9-12,15-16H2,1-6H3,(H,37,42);2H,1H3;1H2.
What are the key properties of acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde?
acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde has a molecular weight of 720.20 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl 3-[[1-(2-tert-butyl-4-chloroanilino)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;formaldehyde is sourced from PubChem (CID 145399376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).