(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one

C24H31ClFN3O — CID 44577054

IUPAC(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClFN3O/c1-16(2)22(27)20-5-4-6-21(26)23(20)28-11-13-29(14-12-28)24(30)17(3)15-18-7-9-19(25)10-8-18/h4-10,16-17,22H,11-15,27H2,1-3H3/t17-,22+/m1/s1
InChIKeyBBCHXERJCYULCI-VGSWGCGISA-N
MW431.98 g/mol
LogP4.66
Rot. Bonds6

About (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one

(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one (PubChem CID 44577054) has the molecular formula C24H31ClFN3O and a molecular weight of 431.98 g/mol. Its IUPAC name is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
PubChem CID44577054
Molecular FormulaC24H31ClFN3O
Molecular Weight431.98 g/mol
Exact Mass431.21
IUPAC Name(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H31ClFN3O/c1-16(2)22(27)20-5-4-6-21(26)23(20)28-11-13-29(14-12-28)24(30)17(3)15-18-7-9-19(25)10-8-18/h4-10,16-17,22H,11-15,27H2,1-3H3/t17-,22+/m1/s1
InChIKeyBBCHXERJCYULCI-VGSWGCGISA-N
XLogP4.66
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one (CID 44577054) is (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one is CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is BBCHXERJCYULCI-VGSWGCGISA-N. The full InChI is InChI=1S/C24H31ClFN3O/c1-16(2)22(27)20-5-4-6-21(26)23(20)28-11-13-29(14-12-28)24(30)17(3)15-18-7-9-19(25)10-8-18/h4-10,16-17,22H,11-15,27H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one?
(2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 431.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[(1S)-1-amino-2-methylpropyl]-6-fluorophenyl]piperazin-1-yl]-3-(4-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 44577054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).