1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide

C28H27Cl2F2N3O3 — CID 20796501

IUPAC1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1
InChIInChI=1S/C28H27Cl2F2N3O3/c1-38-19-5-7-25-20(16-19)26(22(30)17-33-25)24(32)8-9-28(27(36)34-37)10-13-35(14-11-28)12-2-3-18-4-6-23(31)21(29)15-18/h4-7,15-17,24,37H,8-14H2,1H3,(H,34,36)/t24-/m1/s1
InChIKeyOOHVAJNMRCSCBY-XMMPIXPASA-N
MW562.44 g/mol
LogP6.12
Rot. Bonds7

About 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide

1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20796501) has the molecular formula C28H27Cl2F2N3O3 and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide
PubChem CID20796501
Molecular FormulaC28H27Cl2F2N3O3
Molecular Weight562.44 g/mol
Exact Mass561.14
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1
InChIInChI=1S/C28H27Cl2F2N3O3/c1-38-19-5-7-25-20(16-19)26(22(30)17-33-25)24(32)8-9-28(27(36)34-37)10-13-35(14-11-28)12-2-3-18-4-6-23(31)21(29)15-18/h4-7,15-17,24,37H,8-14H2,1H3,(H,34,36)/t24-/m1/s1
InChIKeyOOHVAJNMRCSCBY-XMMPIXPASA-N
XLogP6.12
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.44
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide (CID 20796501) is 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?
The InChIKey is OOHVAJNMRCSCBY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O3/c1-38-19-5-7-25-20(16-19)26(22(30)17-33-25)24(32)8-9-28(27(36)34-37)10-13-35(14-11-28)12-2-3-18-4-6-23(31)21(29)15-18/h4-7,15-17,24,37H,8-14H2,1H3,(H,34,36)/t24-/m1/s1.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide?
1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 562.44 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20796501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).