(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide

C19H26BrFN4O3 — CID 30735387

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1F)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-14(19(27)22-17-3-2-15(20)12-16(17)21)24-6-4-23(5-7-24)13-18(26)25-8-10-28-11-9-25/h2-3,12,14H,4-11,13H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyDXHQOUOVKIKEHS-AWEZNQCLSA-N
MW457.34 g/mol
LogP1.39
Rot. Bonds5

About (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide

(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide (PubChem CID 30735387) has the molecular formula C19H26BrFN4O3 and a molecular weight of 457.34 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
PubChem CID30735387
Molecular FormulaC19H26BrFN4O3
Molecular Weight457.34 g/mol
Exact Mass456.12
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1F)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-14(19(27)22-17-3-2-15(20)12-16(17)21)24-6-4-23(5-7-24)13-18(26)25-8-10-28-11-9-25/h2-3,12,14H,4-11,13H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyDXHQOUOVKIKEHS-AWEZNQCLSA-N
XLogP1.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682508
(2R)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8774722
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30739088
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
(2S)-N-(3-chlorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
CID 8774686
N-(2,4-difluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 17425435
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498
N-cyclopentyl-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
CID 128951171
(2R)-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 98605932
N-(4-chloro-2-fluorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 45281448
N-(2-chloro-3-pyridinyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propanamide
CID 55494146
N-(3,4-difluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 42926177

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide (CID 30735387) is (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1F)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide?
The InChIKey is DXHQOUOVKIKEHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26BrFN4O3/c1-14(19(27)22-17-3-2-15(20)12-16(17)21)24-6-4-23(5-7-24)13-18(26)25-8-10-28-11-9-25/h2-3,12,14H,4-11,13H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide has a molecular weight of 457.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 30735387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).