2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid

C24H27ClN6O4 — CID 18349149

About 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid

2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid (PubChem CID 18349149) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
• PubChem CID: 18349149
• Molecular Formula: C24H27ClN6O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
• SMILES: O=C(O)N(CCOc1cc(Cl)cc(C(=O)N(CCn2cncn2)C2CCCC2)c1)c1ccncc1
• InChI: InChI=1S/C24H27ClN6O4/c25-19-13-18(23(32)30(20-3-1-2-4-20)10-9-29-17-27-16-28-29)14-22(15-19)35-12-11-31(24(33)34)21-5-7-26-8-6-21/h5-8,13-17,20H,1-4,9-12H2,(H,33,34)
• InChIKey: OFXQCHDMHLVDRL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?

The IUPAC name of 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid (CID 18349149) is 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid.

What is the SMILES notation for 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?

The canonical SMILES for 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid is O=C(O)N(CCOc1cc(Cl)cc(C(=O)N(CCn2cncn2)C2CCCC2)c1)c1ccncc1.

What is the InChIKey of 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?

The InChIKey is OFXQCHDMHLVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c25-19-13-18(23(32)30(20-3-1-2-4-20)10-9-29-17-27-16-28-29)14-22(15-19)35-12-11-31(24(33)34)21-5-7-26-8-6-21/h5-8,13-17,20H,1-4,9-12H2,(H,33,34).

What are the key properties of 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?

2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid has a molecular weight of 498.97 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid is sourced from PubChem (CID 18349149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).