N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide

C26H24ClFN2O5 — CID 138490855

IUPACN-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C26H24ClFN2O5/c1-3-24(31)29-17-5-4-10-30(14-17)26(33)15(2)34-18-7-9-20-21(13-25(32)35-23(20)12-18)19-8-6-16(28)11-22(19)27/h3,6-9,11-13,15,17H,1,4-5,10,14H2,2H3,(H,29,31)/t15-,17+/m1/s1
InChIKeyKQFDJCIAPDXDBN-WBVHZDCISA-N
MW498.94 g/mol
LogP4.31
Rot. Bonds6

About N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide

N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide (PubChem CID 138490855) has the molecular formula C26H24ClFN2O5 and a molecular weight of 498.94 g/mol. Its IUPAC name is N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
PubChem CID138490855
Molecular FormulaC26H24ClFN2O5
Molecular Weight498.94 g/mol
Exact Mass498.14
IUPAC NameN-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C26H24ClFN2O5/c1-3-24(31)29-17-5-4-10-30(14-17)26(33)15(2)34-18-7-9-20-21(13-25(32)35-23(20)12-18)19-8-6-16(28)11-22(19)27/h3,6-9,11-13,15,17H,1,4-5,10,14H2,2H3,(H,29,31)/t15-,17+/m1/s1
InChIKeyKQFDJCIAPDXDBN-WBVHZDCISA-N
XLogP4.31
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide
CID 155127257
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175044957
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
CID 176668524

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide (CID 138490855) is N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1.
What is the InChIKey of N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is KQFDJCIAPDXDBN-WBVHZDCISA-N. The full InChI is InChI=1S/C26H24ClFN2O5/c1-3-24(31)29-17-5-4-10-30(14-17)26(33)15(2)34-18-7-9-20-21(13-25(32)35-23(20)12-18)19-8-6-16(28)11-22(19)27/h3,6-9,11-13,15,17H,1,4-5,10,14H2,2H3,(H,29,31)/t15-,17+/m1/s1.
What are the key properties of N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide?
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 498.94 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 138490855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).