1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C25H28F3N5O — CID 137119784

IUPAC1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESNC1=C(/C(=N\c2ccccc2)NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)CCC1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)16-33-14-20(17-8-3-1-4-9-17)22(15-33)31-24(34)32-23(19-12-7-13-21(19)29)30-18-10-5-2-6-11-18/h1-6,8-11,20,22H,7,12-16,29H2,(H2,30,31,32,34)/t20-,22+/m0/s1
InChIKeyALAOSRPOXPMENZ-RBBKRZOGSA-N
MW471.53 g/mol
LogP4.44
Rot. Bonds5

About 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 137119784) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID137119784
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESNC1=C(/C(=N\c2ccccc2)NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)CCC1
InChIInChI=1S/C25H28F3N5O/c26-25(27,28)16-33-14-20(17-8-3-1-4-9-17)22(15-33)31-24(34)32-23(19-12-7-13-21(19)29)30-18-10-5-2-6-11-18/h1-6,8-11,20,22H,7,12-16,29H2,(H2,30,31,32,34)/t20-,22+/m0/s1
InChIKeyALAOSRPOXPMENZ-RBBKRZOGSA-N
XLogP4.44
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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7-Benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298848
4-Cyclopentylimino-1-(3,5-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
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4-Cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298924
7-Benzyl-4-cyclohexylimino-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298977
9-Benzyl-4-cyclopentylimino-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
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(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
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4-amino-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-6-methylimino-3-(2-methylpropyl)-2-oxo-N-phenylpyrimidine-5-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 137119784) is 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is NC1=C(/C(=N\c2ccccc2)NC(=O)N[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)CCC1.
What is the InChIKey of 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is ALAOSRPOXPMENZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H28F3N5O/c26-25(27,28)16-33-14-20(17-8-3-1-4-9-17)22(15-33)31-24(34)32-23(19-12-7-13-21(19)29)30-18-10-5-2-6-11-18/h1-6,8-11,20,22H,7,12-16,29H2,(H2,30,31,32,34)/t20-,22+/m0/s1.
What are the key properties of 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 471.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-aminocyclopenten-1-yl)-N-phenylcarbonimidoyl]-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 137119784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).