N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide

C23H32ClF3N4O2 — CID 129072157

IUPACN-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide
SMILESCc1c(CN2CCN(C(=O)N3CCCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCC(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c1-16-14-29(10-11-31(16)22(33)30-8-4-3-5-9-30)15-18-12-19(24)13-20(17(18)2)28-21(32)6-7-23(25,26)27/h12-13,16H,3-11,14-15H2,1-2H3,(H,28,32)
InChIKeyXMVVXDPLQFEVML-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.04
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide

N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide (PubChem CID 129072157) has the molecular formula C23H32ClF3N4O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide
PubChem CID129072157
Molecular FormulaC23H32ClF3N4O2
Molecular Weight488.98 g/mol
Exact Mass488.22
IUPAC NameN-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide
SMILESCc1c(CN2CCN(C(=O)N3CCCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCC(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c1-16-14-29(10-11-31(16)22(33)30-8-4-3-5-9-30)15-18-12-19(24)13-20(17(18)2)28-21(32)6-7-23(25,26)27/h12-13,16H,3-11,14-15H2,1-2H3,(H,28,32)
InChIKeyXMVVXDPLQFEVML-UHFFFAOYSA-N
XLogP5.04
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(thiolan-2-yl)acetamide
CID 118544693
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
CID 118544588
tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
CID 130201776

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide (CID 129072157) is N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide is Cc1c(CN2CCN(C(=O)N3CCCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide?
The InChIKey is XMVVXDPLQFEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClF3N4O2/c1-16-14-29(10-11-31(16)22(33)30-8-4-3-5-9-30)15-18-12-19(24)13-20(17(18)2)28-21(32)6-7-23(25,26)27/h12-13,16H,3-11,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide?
N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide has a molecular weight of 488.98 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[[3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]phenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 129072157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).