N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C30H29F3N4O2 — CID 71186837

IUPACN-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(-c2cccnc2[C@@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C30H29F3N4O2/c1-39-22-15-13-21(14-16-22)23-11-7-17-34-28(23)25(18-20-8-3-2-4-9-20)35-27(38)19-37-26-12-6-5-10-24(26)29(36-37)30(31,32)33/h2-4,7-9,11,13-17,25H,5-6,10,12,18-19H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyNFNDJYLECQACAO-RUZDIDTESA-N
MW534.58 g/mol
LogP5.95
Rot. Bonds8

About N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186837) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID71186837
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC NameN-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCOc1ccc(-c2cccnc2[C@@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C30H29F3N4O2/c1-39-22-15-13-21(14-16-22)23-11-7-17-34-28(23)25(18-20-8-3-2-4-9-20)35-27(38)19-37-26-12-6-5-10-24(26)29(36-37)30(31,32)33/h2-4,7-9,11,13-17,25H,5-6,10,12,18-19H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyNFNDJYLECQACAO-RUZDIDTESA-N
XLogP5.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186837) is N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2[C@@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is NFNDJYLECQACAO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-39-22-15-13-21(14-16-22)23-11-7-17-34-28(23)25(18-20-8-3-2-4-9-20)35-27(38)19-37-26-12-6-5-10-24(26)29(36-37)30(31,32)33/h2-4,7-9,11,13-17,25H,5-6,10,12,18-19H2,1H3,(H,35,38)/t25-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 534.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-methoxyphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).