(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one

C18H27ClFN3O — CID 99783997

IUPAC(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one
SMILESCC(C)[C@H](C)N[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H27ClFN3O/c1-12(2)13(3)21-14(4)18(24)23-9-7-22(8-10-23)17-6-5-15(20)11-16(17)19/h5-6,11-14,21H,7-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyDZGQDFALPAMSHK-KBPBESRZSA-N
MW355.89 g/mol
LogP3.15
Rot. Bonds5

About (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one

(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one (PubChem CID 99783997) has the molecular formula C18H27ClFN3O and a molecular weight of 355.89 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one
PubChem CID99783997
Molecular FormulaC18H27ClFN3O
Molecular Weight355.89 g/mol
Exact Mass355.18
IUPAC Name(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one
SMILESCC(C)[C@H](C)N[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H27ClFN3O/c1-12(2)13(3)21-14(4)18(24)23-9-7-22(8-10-23)17-6-5-15(20)11-16(17)19/h5-6,11-14,21H,7-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyDZGQDFALPAMSHK-KBPBESRZSA-N
XLogP3.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120873636
methyl (2R)-2-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]butanoate
CID 124732237
3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018064
4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 154834258
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 17066085
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
3-amino-1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 120504016
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119887891
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one?
The IUPAC name of (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one (CID 99783997) is (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one?
The canonical SMILES for (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one is CC(C)[C@H](C)N[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one?
The InChIKey is DZGQDFALPAMSHK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27ClFN3O/c1-12(2)13(3)21-14(4)18(24)23-9-7-22(8-10-23)17-6-5-15(20)11-16(17)19/h5-6,11-14,21H,7-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one?
(2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one has a molecular weight of 355.89 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]propan-1-one is sourced from PubChem (CID 99783997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).