tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate

C30H34F3N5O3 — CID 160935498

About tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate (PubChem CID 160935498) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
• PubChem CID: 160935498
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate
• SMILES: Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H34F3N5O3/c1-18-13-20(15-35-27(18)21-7-10-23(11-8-21)37(6)28(40)41-29(3,4)5)14-25(39)24-17-36-38(19(24)2)26-12-9-22(16-34-26)30(31,32)33/h7,9,12-13,15-17,23H,8,10-11,14H2,1-6H3
• InChIKey: STVAKOYCJYUOKO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate (CID 160935498) is tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate is Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?

The InChIKey is STVAKOYCJYUOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-18-13-20(15-35-27(18)21-7-10-23(11-8-21)37(6)28(40)41-29(3,4)5)14-25(39)24-17-36-38(19(24)2)26-12-9-22(16-34-26)30(31,32)33/h7,9,12-13,15-17,23H,8,10-11,14H2,1-6H3.

What are the key properties of tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate?

tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 569.63 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[4-[3-methyl-5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 160935498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).