N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C23H29F3N6O4S — CID 142483090

IUPACN-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(N4CC5COCC5C4)c3)CC2)n1
InChIInChI=1S/C23H29F3N6O4S/c1-37(34,35)28-21-4-5-32(27-21)22(33)30-8-6-29(7-9-30)11-16-2-3-19(23(24,25)26)20(10-16)31-12-17-14-36-15-18(17)13-31/h2-5,10,17-18H,6-9,11-15H2,1H3,(H,27,28)
InChIKeyQXBUKOMUNUGHTN-UHFFFAOYSA-N
MW542.58 g/mol
LogP2.14
Rot. Bonds5

About N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483090) has the molecular formula C23H29F3N6O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142483090
Molecular FormulaC23H29F3N6O4S
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC NameN-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(N4CC5COCC5C4)c3)CC2)n1
InChIInChI=1S/C23H29F3N6O4S/c1-37(34,35)28-21-4-5-32(27-21)22(33)30-8-6-29(7-9-30)11-16-2-3-19(23(24,25)26)20(10-16)31-12-17-14-36-15-18(17)13-31/h2-5,10,17-18H,6-9,11-15H2,1H3,(H,27,28)
InChIKeyQXBUKOMUNUGHTN-UHFFFAOYSA-N
XLogP2.14
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483090) is N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(N4CC5COCC5C4)c3)CC2)n1.
What is the InChIKey of N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is QXBUKOMUNUGHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4S/c1-37(34,35)28-21-4-5-32(27-21)22(33)30-8-6-29(7-9-30)11-16-2-3-19(23(24,25)26)20(10-16)31-12-17-14-36-15-18(17)13-31/h2-5,10,17-18H,6-9,11-15H2,1H3,(H,27,28).
What are the key properties of N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 542.58 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).