1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C26H28F3N5O — CID 118150186

IUPAC1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESC[C@H]1[C@@H](c2ccccc2)[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)CN1CC(F)(F)F
InChIInChI=1S/C26H28F3N5O/c1-17-23(18-9-4-2-5-10-18)22(15-33(17)16-26(27,28)29)30-25(35)31-24-20-13-8-14-21(20)32-34(24)19-11-6-3-7-12-19/h2-7,9-12,17,22-23H,8,13-16H2,1H3,(H2,30,31,35)/t17-,22+,23-/m0/s1
InChIKeyQXSXJPDMIRPOPU-IMRHEYAYSA-N
MW483.54 g/mol
LogP4.90
Rot. Bonds5

About 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 118150186) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID118150186
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESC[C@H]1[C@@H](c2ccccc2)[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)CN1CC(F)(F)F
InChIInChI=1S/C26H28F3N5O/c1-17-23(18-9-4-2-5-10-18)22(15-33(17)16-26(27,28)29)30-25(35)31-24-20-13-8-14-21(20)32-34(24)19-11-6-3-7-12-19/h2-7,9-12,17,22-23H,8,13-16H2,1H3,(H2,30,31,35)/t17-,22+,23-/m0/s1
InChIKeyQXSXJPDMIRPOPU-IMRHEYAYSA-N
XLogP4.90
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 118150186) is 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is C[C@H]1[C@@H](c2ccccc2)[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)CN1CC(F)(F)F.
What is the InChIKey of 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The InChIKey is QXSXJPDMIRPOPU-IMRHEYAYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-17-23(18-9-4-2-5-10-18)22(15-33(17)16-26(27,28)29)30-25(35)31-24-20-13-8-14-21(20)32-34(24)19-11-6-3-7-12-19/h2-7,9-12,17,22-23H,8,13-16H2,1H3,(H2,30,31,35)/t17-,22+,23-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 483.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-5-methyl-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 118150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).