3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide

C27H27F2NOS — CID 57080889

IUPAC3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
SMILESC[C@@H](CCCc1ccsc1)NC(=O)C=C[C@H]1CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H27F2NOS/c1-19(5-2-6-20-13-14-32-18-20)30-26(31)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,18-19,23H,2,5-6,17H2,1H3,(H,30,31)/t19-,23-/m0/s1
InChIKeyOYQZBLRWUDZAOH-CVDCTZTESA-N
MW451.58 g/mol
LogP6.42
Rot. Bonds9

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

3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide (PubChem CID 57080889) has the molecular formula C27H27F2NOS and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
PubChem CID57080889
Molecular FormulaC27H27F2NOS
Molecular Weight451.58 g/mol
Exact Mass451.18
IUPAC Name3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
SMILESC[C@@H](CCCc1ccsc1)NC(=O)C=C[C@H]1CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H27F2NOS/c1-19(5-2-6-20-13-14-32-18-20)30-26(31)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,18-19,23H,2,5-6,17H2,1H3,(H,30,31)/t19-,23-/m0/s1
InChIKeyOYQZBLRWUDZAOH-CVDCTZTESA-N
XLogP6.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 56.42
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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Related Compounds

3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide
CID 56986999
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
CID 57120987
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
(Z)-3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]prop-2-enoic acid
CID 14347553
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
CID 22840510
5-(4-methoxyphenyl)-N-[(2R)-5-thiophen-3-ylpentan-2-yl]deca-2,4-dienamide
CID 54039814
2-(3-fluorophenyl)-4-thiophen-3-ylbutan-1-ol
CID 79443461
N-[2-(3-fluorophenyl)-4-thiophen-3-ylbutyl]cyclopropanamine
CID 79441057
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide?
The IUPAC name of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide (CID 57080889) is 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide is C[C@@H](CCCc1ccsc1)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-thiophen-3-ylpentan-2-yl]prop-2-enamide?
The InChIKey is OYQZBLRWUDZAOH-CVDCTZTESA-N. The full InChI is InChI=1S/C27H27F2NOS/c1-19(5-2-6-20-13-14-32-18-20)30-26(31)12-11-23-17-27(23,21-7-3-9-24(28)15-21)22-8-4-10-25(29)16-22/h3-4,7-16,18-19,23H,2,5-6,17H2,1H3,(H,30,31)/t19-,23-/m0/s1.
What are the key properties of 3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide?
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide has a molecular weight of 451.58 g/mol, XLogP of 6.42, 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-thiophen-3-ylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 57080889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).