N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide

C27H36FNO2 — CID 7463562

IUPACN-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
SMILESCCC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccccc1F
InChIInChI=1S/C27H36FNO2/c1-5-26(30)29(19-22-8-6-7-9-24(22)28)16-14-27(23-12-10-21(4)11-13-23)15-17-31-25(18-27)20(2)3/h6-13,20,25H,5,14-19H2,1-4H3/t25-,27-/m1/s1
InChIKeyKHFBTGSGQORUSE-XNMGPUDCSA-N
MW425.59 g/mol
LogP6.04
Rot. Bonds8

About N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide

N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide (PubChem CID 7463562) has the molecular formula C27H36FNO2 and a molecular weight of 425.59 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
PubChem CID7463562
Molecular FormulaC27H36FNO2
Molecular Weight425.59 g/mol
Exact Mass425.27
IUPAC NameN-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
SMILESCCC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccccc1F
InChIInChI=1S/C27H36FNO2/c1-5-26(30)29(19-22-8-6-7-9-24(22)28)16-14-27(23-12-10-21(4)11-13-23)15-17-31-25(18-27)20(2)3/h6-13,20,25H,5,14-19H2,1-4H3/t25-,27-/m1/s1
InChIKeyKHFBTGSGQORUSE-XNMGPUDCSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927130
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 4564188
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
2-[(2S,4S)-4-phenyl-2-propan-2-yloxan-4-yl]ethylazanium
CID 7350813
2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]acetamide
CID 928210
1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium
CID 6981772
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
CID 6851493
1-(furan-2-yl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]methanimine
CID 6580000
N-[(2-fluorophenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789915
N-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]propanamide
CID 7079370
[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7069519

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide (CID 7463562) is N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide is CCC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?
The InChIKey is KHFBTGSGQORUSE-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H36FNO2/c1-5-26(30)29(19-22-8-6-7-9-24(22)28)16-14-27(23-12-10-21(4)11-13-23)15-17-31-25(18-27)20(2)3/h6-13,20,25H,5,14-19H2,1-4H3/t25-,27-/m1/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?
N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide has a molecular weight of 425.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide is sourced from PubChem (CID 7463562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).