N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

C25H20ClF3N4O3 — CID 58674364

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(-c3ncc(CO)[nH]3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF3N4O3/c26-21-6-5-16(11-20(21)25(27,28)29)32-23(35)7-4-15-2-1-3-18(10-15)36-19-8-9-30-22(12-19)24-31-13-17(14-34)33-24/h1-3,5-6,8-13,34H,4,7,14H2,(H,31,33)(H,32,35)
InChIKeyCSPFHKPEPBQCPY-UHFFFAOYSA-N
MW516.91 g/mol
LogP6.00
Rot. Bonds8

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (PubChem CID 58674364) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
PubChem CID58674364
Molecular FormulaC25H20ClF3N4O3
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(-c3ncc(CO)[nH]3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF3N4O3/c26-21-6-5-16(11-20(21)25(27,28)29)32-23(35)7-4-15-2-1-3-18(10-15)36-19-8-9-30-22(12-19)24-31-13-17(14-34)33-24/h1-3,5-6,8-13,34H,4,7,14H2,(H,31,33)(H,32,35)
InChIKeyCSPFHKPEPBQCPY-UHFFFAOYSA-N
XLogP6.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (CID 58674364) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is O=C(CCc1cccc(Oc2ccnc(-c3ncc(CO)[nH]3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The InChIKey is CSPFHKPEPBQCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c26-21-6-5-16(11-20(21)25(27,28)29)32-23(35)7-4-15-2-1-3-18(10-15)36-19-8-9-30-22(12-19)24-31-13-17(14-34)33-24/h1-3,5-6,8-13,34H,4,7,14H2,(H,31,33)(H,32,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide has a molecular weight of 516.91 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(hydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is sourced from PubChem (CID 58674364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).