N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide

C21H22F3NO2 — CID 95100724

IUPACN-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@@]1(c2ccccc2)CCCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-9-7-16(8-10-18)19(26)25-15-20(11-4-13-27-14-12-20)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,25,26)/t20-/m1/s1
InChIKeyWEMJFRSFQWLTSD-HXUWFJFHSA-N
MW377.41 g/mol
LogP4.57
Rot. Bonds4

About N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 95100724) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID95100724
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC NameN-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@@]1(c2ccccc2)CCCOCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-9-7-16(8-10-18)19(26)25-15-20(11-4-13-27-14-12-20)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,25,26)/t20-/m1/s1
InChIKeyWEMJFRSFQWLTSD-HXUWFJFHSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[[(4R)-4-phenyloxepan-4-yl]methyl]benzamide
CID 95100723
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
4-fluoro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737856
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42266020
4-amino-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 110462616
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
CID 71487667
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 55658448
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
4-phenyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]benzamide
CID 30943798
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42265583

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 95100724) is N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(NC[C@@]1(c2ccccc2)CCCOCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is WEMJFRSFQWLTSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)18-9-7-16(8-10-18)19(26)25-15-20(11-4-13-27-14-12-20)17-5-2-1-3-6-17/h1-3,5-10H,4,11-15H2,(H,25,26)/t20-/m1/s1.
What are the key properties of N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 377.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 95100724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).