N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide

C27H31F3N4O4 — CID 118134589

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide
SMILESCN(CC1COC(C)(C)O1)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1
InChIInChI=1S/C27H31F3N4O4/c1-25(2,24(35)34(5)14-20-15-37-26(3,4)38-20)16-36-19-9-6-17(7-10-19)21-11-8-18(12-31-21)23-32-13-22(33-23)27(28,29)30/h6-13,20H,14-16H2,1-5H3,(H,32,33)
InChIKeyUFTMCVBGPVRTLV-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.17
Rot. Bonds8

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide (PubChem CID 118134589) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide
PubChem CID118134589
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide
SMILESCN(CC1COC(C)(C)O1)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1
InChIInChI=1S/C27H31F3N4O4/c1-25(2,24(35)34(5)14-20-15-37-26(3,4)38-20)16-36-19-9-6-17(7-10-19)21-11-8-18(12-31-21)23-32-13-22(33-23)27(28,29)30/h6-13,20H,14-16H2,1-5H3,(H,32,33)
InChIKeyUFTMCVBGPVRTLV-UHFFFAOYSA-N
XLogP5.17
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide (CID 118134589) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide is CN(CC1COC(C)(C)O1)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide?
The InChIKey is UFTMCVBGPVRTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-25(2,24(35)34(5)14-20-15-37-26(3,4)38-20)16-36-19-9-6-17(7-10-19)21-11-8-18(12-31-21)23-32-13-22(33-23)27(28,29)30/h6-13,20H,14-16H2,1-5H3,(H,32,33).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide has a molecular weight of 532.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide is sourced from PubChem (CID 118134589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).