N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide

C22H25ClF3N5O — CID 167459891

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc3c(n2)CN(C2CCNCC2)C3)CCC1
InChIInChI=1S/C22H25ClF3N5O/c23-17-10-15(22(24,25)26)2-3-18(17)28-20(32)21(6-1-7-21)31-12-14-11-30(13-19(14)29-31)16-4-8-27-9-5-16/h2-3,10,12,16,27H,1,4-9,11,13H2,(H,28,32)
InChIKeyCXKNUHKCMRTFNP-UHFFFAOYSA-N
MW467.92 g/mol
LogP4.14
Rot. Bonds4

About N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide (PubChem CID 167459891) has the molecular formula C22H25ClF3N5O and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide
PubChem CID167459891
Molecular FormulaC22H25ClF3N5O
Molecular Weight467.92 g/mol
Exact Mass467.17
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc3c(n2)CN(C2CCNCC2)C3)CCC1
InChIInChI=1S/C22H25ClF3N5O/c23-17-10-15(22(24,25)26)2-3-18(17)28-20(32)21(6-1-7-21)31-12-14-11-30(13-19(14)29-31)16-4-8-27-9-5-16/h2-3,10,12,16,27H,1,4-9,11,13H2,(H,28,32)
InChIKeyCXKNUHKCMRTFNP-UHFFFAOYSA-N
XLogP4.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 167459924
tert-butyl 3-[[2-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methyl]azetidine-1-carboxylate
CID 167459808
1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167459949
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175834554
1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167460142
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 167459869
tert-butyl 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167460138
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide (CID 167459891) is N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc3c(n2)CN(C2CCNCC2)C3)CCC1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide?
The InChIKey is CXKNUHKCMRTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O/c23-17-10-15(22(24,25)26)2-3-18(17)28-20(32)21(6-1-7-21)31-12-14-11-30(13-19(14)29-31)16-4-8-27-9-5-16/h2-3,10,12,16,27H,1,4-9,11,13H2,(H,28,32).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 167459891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).