(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid

C16H21F3N2O2 — CID 129415016

IUPAC(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O2/c1-12(15(22)23)21-8-2-7-20(9-10-21)11-13-3-5-14(6-4-13)16(17,18)19/h3-6,12H,2,7-11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyNQYVMPXQKCHZDI-LBPRGKRZSA-N
MW330.35 g/mol
LogP2.69
Rot. Bonds4

About (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid

(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 129415016) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID129415016
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O2/c1-12(15(22)23)21-8-2-7-20(9-10-21)11-13-3-5-14(6-4-13)16(17,18)19/h3-6,12H,2,7-11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyNQYVMPXQKCHZDI-LBPRGKRZSA-N
XLogP2.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 155975106
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
(2R)-N-propyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 37113607
(2S)-N-carbamoyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 30956417
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618046
2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 65062356
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid (CID 129415016) is (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is NQYVMPXQKCHZDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-12(15(22)23)21-8-2-7-20(9-10-21)11-13-3-5-14(6-4-13)16(17,18)19/h3-6,12H,2,7-11H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid?
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 330.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 129415016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).