(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid

C19H28FN3O3 — CID 126444711

IUPAC(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
SMILESCCCC[C@@H](CC(=O)O)NC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O3/c1-2-3-7-17(13-18(24)25)21-19(26)23-10-8-22(9-11-23)14-15-5-4-6-16(20)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1
InChIKeyGZAWSJNWDLDUKK-KRWDZBQOSA-N
MW365.45 g/mol
LogP2.69
Rot. Bonds8

About (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid

(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid (PubChem CID 126444711) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
PubChem CID126444711
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
SMILESCCCC[C@@H](CC(=O)O)NC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O3/c1-2-3-7-17(13-18(24)25)21-19(26)23-10-8-22(9-11-23)14-15-5-4-6-16(20)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1
InChIKeyGZAWSJNWDLDUKK-KRWDZBQOSA-N
XLogP2.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid
CID 97328206
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
N-[1-(3-fluorophenyl)propan-2-yl]-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboxamide
CID 71990030
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[1-(4-propylphenyl)ethyl]acetamide
CID 17148730
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The IUPAC name of (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid (CID 126444711) is (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The canonical SMILES for (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid is CCCC[C@@H](CC(=O)O)NC(=O)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The InChIKey is GZAWSJNWDLDUKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-2-3-7-17(13-18(24)25)21-19(26)23-10-8-22(9-11-23)14-15-5-4-6-16(20)12-15/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid has a molecular weight of 365.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 126444711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).