benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

C25H23F3N4O3 — CID 69162951

IUPACbenzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESO=C(Nc1ccc(-c2cccc(C(=O)N3CCNCC3)c2C(F)(F)F)nc1)OCc1ccccc1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)22-19(7-4-8-20(22)23(33)32-13-11-29-12-14-32)21-10-9-18(15-30-21)31-24(34)35-16-17-5-2-1-3-6-17/h1-10,15,29H,11-14,16H2,(H,31,34)
InChIKeyNXHQJJKSPWTLHG-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.56
Rot. Bonds5

About benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate

benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (PubChem CID 69162951) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
PubChem CID69162951
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Namebenzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate
SMILESO=C(Nc1ccc(-c2cccc(C(=O)N3CCNCC3)c2C(F)(F)F)nc1)OCc1ccccc1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)22-19(7-4-8-20(22)23(33)32-13-11-29-12-14-32)21-10-9-18(15-30-21)31-24(34)35-16-17-5-2-1-3-6-17/h1-10,15,29H,11-14,16H2,(H,31,34)
InChIKeyNXHQJJKSPWTLHG-UHFFFAOYSA-N
XLogP4.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate (CID 69162951) is benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is O=C(Nc1ccc(-c2cccc(C(=O)N3CCNCC3)c2C(F)(F)F)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
The InChIKey is NXHQJJKSPWTLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)22-19(7-4-8-20(22)23(33)32-13-11-29-12-14-32)21-10-9-18(15-30-21)31-24(34)35-16-17-5-2-1-3-6-17/h1-10,15,29H,11-14,16H2,(H,31,34).
What are the key properties of benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate?
benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate has a molecular weight of 484.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[3-(piperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 69162951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).