(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C17H18FN5O2 — CID 124726830

IUPAC(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@H]1N2C(=O)c1cn[nH]n1
InChIInChI=1S/C17H18FN5O2/c18-11-3-1-10(2-4-11)8-19-16(24)13-7-12-5-6-15(13)23(12)17(25)14-9-20-22-21-14/h1-4,9,12-13,15H,5-8H2,(H,19,24)(H,20,21,22)/t12-,13+,15-/m1/s1
InChIKeyCKCKYDJVPRJGHO-VNHYZAJKSA-N
MW343.36 g/mol
LogP1.25
Rot. Bonds4

About (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124726830) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124726830
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@H]1N2C(=O)c1cn[nH]n1
InChIInChI=1S/C17H18FN5O2/c18-11-3-1-10(2-4-11)8-19-16(24)13-7-12-5-6-15(13)23(12)17(25)14-9-20-22-21-14/h1-4,9,12-13,15H,5-8H2,(H,19,24)(H,20,21,22)/t12-,13+,15-/m1/s1
InChIKeyCKCKYDJVPRJGHO-VNHYZAJKSA-N
XLogP1.25
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124735645
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365
(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550139
(1S,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137
(3R)-N-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
CID 1031755
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 124726830) is (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@H]1N2C(=O)c1cn[nH]n1.
What is the InChIKey of (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CKCKYDJVPRJGHO-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-11-3-1-10(2-4-11)8-19-16(24)13-7-12-5-6-15(13)23(12)17(25)14-9-20-22-21-14/h1-4,9,12-13,15H,5-8H2,(H,19,24)(H,20,21,22)/t12-,13+,15-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(4-fluorophenyl)methyl]-7-(2H-triazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124726830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).