(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide

C31H31FN4O3 — CID 143978887

IUPAC(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
SMILESO=C(Cn1ccnn1)C1CC[C@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC(Cc2ccccc2)C1
InChIInChI=1S/C31H31FN4O3/c32-26-8-12-28(13-9-26)39-29-14-10-27(11-15-29)34-31(38)25-7-6-24(30(37)21-36-17-16-33-35-36)19-23(20-25)18-22-4-2-1-3-5-22/h1-5,8-17,23-25H,6-7,18-21H2,(H,34,38)/t23?,24?,25-/m0/s1
InChIKeyOREMBBMPUAEJTM-STEQJIOHSA-N
MW526.61 g/mol
LogP6.08
Rot. Bonds9

About (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide

(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide (PubChem CID 143978887) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
PubChem CID143978887
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
SMILESO=C(Cn1ccnn1)C1CC[C@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC(Cc2ccccc2)C1
InChIInChI=1S/C31H31FN4O3/c32-26-8-12-28(13-9-26)39-29-14-10-27(11-15-29)34-31(38)25-7-6-24(30(37)21-36-17-16-33-35-36)19-23(20-25)18-22-4-2-1-3-5-22/h1-5,8-17,23-25H,6-7,18-21H2,(H,34,38)/t23?,24?,25-/m0/s1
InChIKeyOREMBBMPUAEJTM-STEQJIOHSA-N
XLogP6.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
2-[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclobutyl]acetic acid
CID 166292476
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 90961892
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-[6-(4-fluorophenoxy)-3-pyridinyl]cyclopropanecarboxamide
CID 117059029
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522895
1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
CID 90774200
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796

Frequently Asked Questions

What is the IUPAC name of (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide?
The IUPAC name of (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide (CID 143978887) is (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide.
What is the SMILES notation for (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide?
The canonical SMILES for (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide is O=C(Cn1ccnn1)C1CC[C@H](C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC(Cc2ccccc2)C1.
What is the InChIKey of (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide?
The InChIKey is OREMBBMPUAEJTM-STEQJIOHSA-N. The full InChI is InChI=1S/C31H31FN4O3/c32-26-8-12-28(13-9-26)39-29-14-10-27(11-15-29)34-31(38)25-7-6-24(30(37)21-36-17-16-33-35-36)19-23(20-25)18-22-4-2-1-3-5-22/h1-5,8-17,23-25H,6-7,18-21H2,(H,34,38)/t23?,24?,25-/m0/s1.
What are the key properties of (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide?
(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 143978887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).