2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide

C29H32F2N2O3 — CID 67673442

IUPAC2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H32F2N2O3/c1-29(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)28(35)32(2)27(19-33-17-16-25(34)18-33)20-4-14-26(36-3)15-5-20/h4-15,25,27,34H,16-19H2,1-3H3/t25-,27+/m0/s1
InChIKeyCOOCGGQXEXXGJN-AHKZPQOWSA-N
MW494.58 g/mol
LogP4.55
Rot. Bonds8

About 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide

2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide (PubChem CID 67673442) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
PubChem CID67673442
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC Name2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H32F2N2O3/c1-29(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)28(35)32(2)27(19-33-17-16-25(34)18-33)20-4-14-26(36-3)15-5-20/h4-15,25,27,34H,16-19H2,1-3H3/t25-,27+/m0/s1
InChIKeyCOOCGGQXEXXGJN-AHKZPQOWSA-N
XLogP4.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide?
The IUPAC name of 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide (CID 67673442) is 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide?
The canonical SMILES for 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide is COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C)(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide?
The InChIKey is COOCGGQXEXXGJN-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-29(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)28(35)32(2)27(19-33-17-16-25(34)18-33)20-4-14-26(36-3)15-5-20/h4-15,25,27,34H,16-19H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide?
2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide has a molecular weight of 494.58 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 67673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).