3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate

C24H27ClFN3O5 — CID 154203411

IUPAC3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate
SMILESCNC(=O)C(NC(=O)OCCCN1CCOCC1)c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C24H27ClFN3O5/c1-27-23(31)21(28-24(32)34-12-4-9-29-10-13-33-14-11-29)17-8-7-16(25)15-19(17)22(30)18-5-2-3-6-20(18)26/h2-3,5-8,15,21H,4,9-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySGIXMUURINIXEL-UHFFFAOYSA-N
MW491.95 g/mol
LogP2.95
Rot. Bonds9

About 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate

3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate (PubChem CID 154203411) has the molecular formula C24H27ClFN3O5 and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate
PubChem CID154203411
Molecular FormulaC24H27ClFN3O5
Molecular Weight491.95 g/mol
Exact Mass491.16
IUPAC Name3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate
SMILESCNC(=O)C(NC(=O)OCCCN1CCOCC1)c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C24H27ClFN3O5/c1-27-23(31)21(28-24(32)34-12-4-9-29-10-13-33-14-11-29)17-8-7-16(25)15-19(17)22(30)18-5-2-3-6-20(18)26/h2-3,5-8,15,21H,4,9-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySGIXMUURINIXEL-UHFFFAOYSA-N
XLogP2.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
CID 157172448
CID 87804382
CID 87804382
N-[2-(methylamino)-2-oxo-1-phenylethyl]-3-morpholin-4-ylpropanamide
CID 91764597
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
(2-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 14896529
(2-fluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724246
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339
2-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168459
2-fluoro-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]benzamide
CID 46993248
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
methyl 2-(2-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 117244261
2-methyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]benzamide
CID 166586197

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate (CID 154203411) is 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate is CNC(=O)C(NC(=O)OCCCN1CCOCC1)c1ccc(Cl)cc1C(=O)c1ccccc1F.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
The InChIKey is SGIXMUURINIXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5/c1-27-23(31)21(28-24(32)34-12-4-9-29-10-13-33-14-11-29)17-8-7-16(25)15-19(17)22(30)18-5-2-3-6-20(18)26/h2-3,5-8,15,21H,4,9-14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate?
3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate has a molecular weight of 491.95 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl N-[1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(methylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 154203411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).