3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide

C27H28F2N2O — CID 56986999

IUPAC3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide
SMILESC[C@@H](CCCC1=CC=NC1)NC(=O)C=C[C@H]1CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H28F2N2O/c1-19(5-2-6-20-13-14-30-18-20)31-26(32)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,19,23H,2,5-6,17-18H2,1H3,(H,31,32)/t19-,23-/m0/s1
InChIKeyHSSZFVCIYNNZNZ-CVDCTZTESA-N
MW434.53 g/mol
LogP5.51
Rot. Bonds9

About 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide

3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide (PubChem CID 56986999) has the molecular formula C27H28F2N2O and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide
PubChem CID56986999
Molecular FormulaC27H28F2N2O
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide
SMILESC[C@@H](CCCC1=CC=NC1)NC(=O)C=C[C@H]1CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H28F2N2O/c1-19(5-2-6-20-13-14-30-18-20)31-26(32)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,19,23H,2,5-6,17-18H2,1H3,(H,31,32)/t19-,23-/m0/s1
InChIKeyHSSZFVCIYNNZNZ-CVDCTZTESA-N
XLogP5.51
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide?
The IUPAC name of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide (CID 56986999) is 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide is C[C@@H](CCCC1=CC=NC1)NC(=O)C=C[C@H]1CC1(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide?
The InChIKey is HSSZFVCIYNNZNZ-CVDCTZTESA-N. The full InChI is InChI=1S/C27H28F2N2O/c1-19(5-2-6-20-13-14-30-18-20)31-26(32)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,19,23H,2,5-6,17-18H2,1H3,(H,31,32)/t19-,23-/m0/s1.
What are the key properties of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide?
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide has a molecular weight of 434.53 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide is sourced from PubChem (CID 56986999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).