(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

C25H24ClFN2O3 — CID 55940554

IUPAC(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
SMILESCOc1ccc2cc([C@H](C)C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)ccc2c1
InChIInChI=1S/C25H24ClFN2O3/c1-16(17-3-4-19-14-21(32-2)7-5-18(19)13-17)24(30)28-9-11-29(12-10-28)25(31)22-15-20(26)6-8-23(22)27/h3-8,13-16H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyVUYHTPDMAYQZCO-INIZCTEOSA-N
MW454.93 g/mol
LogP4.73
Rot. Bonds4

About (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (PubChem CID 55940554) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
PubChem CID55940554
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
SMILESCOc1ccc2cc([C@H](C)C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)ccc2c1
InChIInChI=1S/C25H24ClFN2O3/c1-16(17-3-4-19-14-21(32-2)7-5-18(19)13-17)24(30)28-9-11-29(12-10-28)25(31)22-15-20(26)6-8-23(22)27/h3-8,13-16H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyVUYHTPDMAYQZCO-INIZCTEOSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(6-methoxynaphthalen-2-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18292919
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 55724482
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 25383842
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119410402
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119645365
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
4-chloro-2-methoxy-N'-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]benzohydrazide
CID 34596366
1-(3-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119378452
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (CID 55940554) is (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is COc1ccc2cc([C@H](C)C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)ccc2c1.
What is the InChIKey of (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The InChIKey is VUYHTPDMAYQZCO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-16(17-3-4-19-14-21(32-2)7-5-18(19)13-17)24(30)28-9-11-29(12-10-28)25(31)22-15-20(26)6-8-23(22)27/h3-8,13-16H,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
(2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one has a molecular weight of 454.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 55940554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).