1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide

C24H22ClFN2O5 — CID 154634606

IUPAC1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C24H22ClFN2O5/c1-13(24(31)28-8-2-3-14(12-28)23(27)30)32-16-5-7-18-19(11-22(29)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H2,27,30)/t13-,14?/m1/s1
InChIKeyURVUJNLENMJXPT-KWCCSABGSA-N
MW472.90 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide

1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide (PubChem CID 154634606) has the molecular formula C24H22ClFN2O5 and a molecular weight of 472.90 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
PubChem CID154634606
Molecular FormulaC24H22ClFN2O5
Molecular Weight472.90 g/mol
Exact Mass472.12
IUPAC Name1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C24H22ClFN2O5/c1-13(24(31)28-8-2-3-14(12-28)23(27)30)32-16-5-7-18-19(11-22(29)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H2,27,30)/t13-,14?/m1/s1
InChIKeyURVUJNLENMJXPT-KWCCSABGSA-N
XLogP3.74
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxamide
CID 94164900
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide (CID 154634606) is 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The InChIKey is URVUJNLENMJXPT-KWCCSABGSA-N. The full InChI is InChI=1S/C24H22ClFN2O5/c1-13(24(31)28-8-2-3-14(12-28)23(27)30)32-16-5-7-18-19(11-22(29)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H2,27,30)/t13-,14?/m1/s1.
What are the key properties of 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide has a molecular weight of 472.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 154634606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).