4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide

C21H23ClF3N3O — CID 140519063

IUPAC4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCCC1c1ccc(CNC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23ClF3N3O/c1-28-9-3-2-4-18(28)14-7-5-13(6-8-14)12-27-20(29)15-10-16(21(23,24)25)19(26)17(22)11-15/h5-8,10-11,18H,2-4,9,12,26H2,1H3,(H,27,29)
InChIKeyWIPKZKCQIPLGGE-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.03
Rot. Bonds4

About 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide

4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 140519063) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID140519063
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCCC1c1ccc(CNC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23ClF3N3O/c1-28-9-3-2-4-18(28)14-7-5-13(6-8-14)12-27-20(29)15-10-16(21(23,24)25)19(26)17(22)11-15/h5-8,10-11,18H,2-4,9,12,26H2,1H3,(H,27,29)
InChIKeyWIPKZKCQIPLGGE-UHFFFAOYSA-N
XLogP5.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride
CID 140540796
3-[4-[(2R)-1-methylpyrrolidin-2-yl]phenyl]propanamide
CID 142084350
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
4-amino-3,5-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 82793892
4-amino-3,5-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 82795367
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
3-chloro-N-[(2-ethylsulfonyl-4,5-dimethylphenyl)methyl]-4-[[2-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 134538123
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide (CID 140519063) is 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide is CN1CCCCC1c1ccc(CNC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WIPKZKCQIPLGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c1-28-9-3-2-4-18(28)14-7-5-13(6-8-14)12-27-20(29)15-10-16(21(23,24)25)19(26)17(22)11-15/h5-8,10-11,18H,2-4,9,12,26H2,1H3,(H,27,29).
What are the key properties of 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide?
4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 425.88 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[[4-(1-methylpiperidin-2-yl)phenyl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 140519063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).