4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide

C26H34FN3O3 — CID 27810065

IUPAC4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C26H34FN3O3/c1-26(2,3)21-8-4-20(5-9-21)25(32)28-13-12-24(31)29-18-23(30-14-16-33-17-15-30)19-6-10-22(27)11-7-19/h4-11,23H,12-18H2,1-3H3,(H,28,32)(H,29,31)/t23-/m1/s1
InChIKeyAWJYHKJXOABVCQ-HSZRJFAPSA-N
MW455.57 g/mol
LogP3.43
Rot. Bonds8

About 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide (PubChem CID 27810065) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
PubChem CID27810065
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C26H34FN3O3/c1-26(2,3)21-8-4-20(5-9-21)25(32)28-13-12-24(31)29-18-23(30-14-16-33-17-15-30)19-6-10-22(27)11-7-19/h4-11,23H,12-18H2,1-3H3,(H,28,32)(H,29,31)/t23-/m1/s1
InChIKeyAWJYHKJXOABVCQ-HSZRJFAPSA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 24983116
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
tert-butyl N-[[4-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]carbamoyl]phenyl]methyl]carbamate
CID 24546172
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzamide
CID 43003559
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-propan-2-yloxypropanamide
CID 86929388
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
CID 17459584
2,2-dichloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 3673625
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 51181050
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethyl)benzamide
CID 51641243
4-methyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834547
4-chloro-N-[3-[[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 43019504

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide (CID 27810065) is 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is AWJYHKJXOABVCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-26(2,3)21-8-4-20(5-9-21)25(32)28-13-12-24(31)29-18-23(30-14-16-33-17-15-30)19-6-10-22(27)11-7-19/h4-11,23H,12-18H2,1-3H3,(H,28,32)(H,29,31)/t23-/m1/s1.
What are the key properties of 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 455.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 27810065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).