N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H25ClF5N3O4 — CID 167977724

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)N1CCC(C2CCCNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClF2N3O2.C2HF3O2/c19-15-10-14(3-4-16(15)26-17(20)21)23-18(25)24-8-5-12(6-9-24)13-2-1-7-22-11-13;3-2(4,5)1(6)7/h3-4,10,12-13,17,22H,1-2,5-9,11H2,(H,23,25);(H,6,7)
InChIKeyLDBFSAKMAWVIIT-UHFFFAOYSA-N
MW501.88 g/mol
LogP4.82
Rot. Bonds4

About N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167977724) has the molecular formula C20H25ClF5N3O4 and a molecular weight of 501.88 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167977724
Molecular FormulaC20H25ClF5N3O4
Molecular Weight501.88 g/mol
Exact Mass501.15
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)N1CCC(C2CCCNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClF2N3O2.C2HF3O2/c19-15-10-14(3-4-16(15)26-17(20)21)23-18(25)24-8-5-12(6-9-24)13-2-1-7-22-11-13;3-2(4,5)1(6)7/h3-4,10,12-13,17,22H,1-2,5-9,11H2,(H,23,25);(H,6,7)
InChIKeyLDBFSAKMAWVIIT-UHFFFAOYSA-N
XLogP4.82
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 61260908
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperidin-3-ylacetamide
CID 62675986
N-[3-chloro-4-(difluoromethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119676762
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methoxybenzoyl)piperidine-1-carboxamide
CID 112824546
N-[4-chloro-3-(difluoromethoxy)phenyl]-4-cyanopiperidine-1-carboxamide
CID 84599160
3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
CID 80553653
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperazin-1-ylacetamide
CID 61259459
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 110021826
N-(3-chloro-4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43712007
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 19527124
tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 60596124

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 167977724) is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC(F)F)c(Cl)c1)N1CCC(C2CCCNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LDBFSAKMAWVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N3O2.C2HF3O2/c19-15-10-14(3-4-16(15)26-17(20)21)23-18(25)24-8-5-12(6-9-24)13-2-1-7-22-11-13;3-2(4,5)1(6)7/h3-4,10,12-13,17,22H,1-2,5-9,11H2,(H,23,25);(H,6,7).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-piperidin-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167977724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).