4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

C24H32Cl2F3N5O4 — CID 19888435

IUPAC4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCNc2ncc(C(F)(F)F)cc2Cl)CC1OC.O
InChIInChI=1S/C24H30Cl2F3N5O3.H2O/c1-36-20-11-18(30)16(25)10-15(20)23(35)33-19-5-8-34(13-21(19)37-2)7-4-3-6-31-22-17(26)9-14(12-32-22)24(27,28)29;/h9-12,19,21H,3-8,13,30H2,1-2H3,(H,31,32)(H,33,35);1H2
InChIKeyJPQFLSDYIAASJW-UHFFFAOYSA-N
MW582.45 g/mol
LogP3.88
Rot. Bonds10

About 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (PubChem CID 19888435) has the molecular formula C24H32Cl2F3N5O4 and a molecular weight of 582.45 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
PubChem CID19888435
Molecular FormulaC24H32Cl2F3N5O4
Molecular Weight582.45 g/mol
Exact Mass581.18
IUPAC Name4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCNc2ncc(C(F)(F)F)cc2Cl)CC1OC.O
InChIInChI=1S/C24H30Cl2F3N5O3.H2O/c1-36-20-11-18(30)16(25)10-15(20)23(35)33-19-5-8-34(13-21(19)37-2)7-4-3-6-31-22-17(26)9-14(12-32-22)24(27,28)29;/h9-12,19,21H,3-8,13,30H2,1-2H3,(H,31,32)(H,33,35);1H2
InChIKeyJPQFLSDYIAASJW-UHFFFAOYSA-N
XLogP3.88
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
bis(4-amino-5-chloro-N-[1-[3-[(3-cyano-2-pyridinyl)amino]propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide);hydrate
CID 88606688
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[(3S,4R)-1-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 67915698
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The IUPAC name of 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (CID 19888435) is 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.
What is the SMILES notation for 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The canonical SMILES for 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCNc2ncc(C(F)(F)F)cc2Cl)CC1OC.O.
What is the InChIKey of 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
The InChIKey is JPQFLSDYIAASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2F3N5O3.H2O/c1-36-20-11-18(30)16(25)10-15(20)23(35)33-19-5-8-34(13-21(19)37-2)7-4-3-6-31-22-17(26)9-14(12-32-22)24(27,28)29;/h9-12,19,21H,3-8,13,30H2,1-2H3,(H,31,32)(H,33,35);1H2.
What are the key properties of 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?
4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate has a molecular weight of 582.45 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is sourced from PubChem (CID 19888435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).