N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H28FN5O2 — CID 165139356

IUPACN-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2C3CC3CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-15(2)20-9-8-17(11-22(20)27)24(16-6-4-3-5-7-16)29-26(34)25-21-10-18(21)14-32(25)23(33)12-19-13-28-31-30-19/h3-9,11,13,15,18,21,24-25H,10,12,14H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyKQRVYZANRUCLRQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.36
Rot. Bonds7

About N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 165139356) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID165139356
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2C3CC3CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-15(2)20-9-8-17(11-22(20)27)24(16-6-4-3-5-7-16)29-26(34)25-21-10-18(21)14-32(25)23(33)12-19-13-28-31-30-19/h3-9,11,13,15,18,21,24-25H,10,12,14H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyKQRVYZANRUCLRQ-UHFFFAOYSA-N
XLogP3.36
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 165139356) is N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2C3CC3CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KQRVYZANRUCLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-15(2)20-9-8-17(11-22(20)27)24(16-6-4-3-5-7-16)29-26(34)25-21-10-18(21)14-32(25)23(33)12-19-13-28-31-30-19/h3-9,11,13,15,18,21,24-25H,10,12,14H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 165139356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).