(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

C21H30ClFN4O2 — CID 30723498

IUPAC(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H30ClFN4O2/c1-16(21(29)24-19-7-6-17(23)14-18(19)22)26-12-10-25(11-13-26)15-20(28)27-8-4-2-3-5-9-27/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyYBXFAQITNYETKX-MRXNPFEDSA-N
MW424.95 g/mol
LogP2.83
Rot. Bonds5

About (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide

(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 30723498) has the molecular formula C21H30ClFN4O2 and a molecular weight of 424.95 g/mol. Its IUPAC name is (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID30723498
Molecular FormulaC21H30ClFN4O2
Molecular Weight424.95 g/mol
Exact Mass424.20
IUPAC Name(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H30ClFN4O2/c1-16(21(29)24-19-7-6-17(23)14-18(19)22)26-12-10-25(11-13-26)15-20(28)27-8-4-2-3-5-9-27/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyYBXFAQITNYETKX-MRXNPFEDSA-N
XLogP2.83
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2S)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 8774340
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
N-(3,4-difluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 42926177
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30737955
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30739088
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
N-(2,5-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 45281660
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55364731
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 30737865

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 30723498) is (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is YBXFAQITNYETKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30ClFN4O2/c1-16(21(29)24-19-7-6-17(23)14-18(19)22)26-12-10-25(11-13-26)15-20(28)27-8-4-2-3-5-9-27/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 424.95 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 30723498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).