(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H21ClF4N2O7 — CID 138480283

IUPAC(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21ClF4N2O7/c25-13-1-3-14(4-2-13)38-24(36)31-7-5-12(6-8-31)23(35)30-17(10-19(33)34)18(32)11-37-22-20(28)15(26)9-16(27)21(22)29/h1-4,9,12,17H,5-8,10-11H2,(H,30,35)(H,33,34)/t17-/m0/s1
InChIKeyTUWZCHPVBZVALC-KRWDZBQOSA-N
MW560.88 g/mol
LogP3.71
Rot. Bonds9

About (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480283) has the molecular formula C24H21ClF4N2O7 and a molecular weight of 560.88 g/mol. Its IUPAC name is (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480283
Molecular FormulaC24H21ClF4N2O7
Molecular Weight560.88 g/mol
Exact Mass560.10
IUPAC Name(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21ClF4N2O7/c25-13-1-3-14(4-2-13)38-24(36)31-7-5-12(6-8-31)23(35)30-17(10-19(33)34)18(32)11-37-22-20(28)15(26)9-16(27)21(22)29/h1-4,9,12,17H,5-8,10-11H2,(H,30,35)(H,33,34)/t17-/m0/s1
InChIKeyTUWZCHPVBZVALC-KRWDZBQOSA-N
XLogP3.71
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480283) is (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccc(Cl)cc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is TUWZCHPVBZVALC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21ClF4N2O7/c25-13-1-3-14(4-2-13)38-24(36)31-7-5-12(6-8-31)23(35)30-17(10-19(33)34)18(32)11-37-22-20(28)15(26)9-16(27)21(22)29/h1-4,9,12,17H,5-8,10-11H2,(H,30,35)(H,33,34)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 560.88 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(4-chlorophenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).