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

C29H27ClF3N5O2 — CID 58674408

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(-c3ncc(CN4CCCC4)[nH]3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H27ClF3N5O2/c30-25-8-7-20(15-24(25)29(31,32)33)36-27(39)9-6-19-4-3-5-22(14-19)40-23-10-11-34-26(16-23)28-35-17-21(37-28)18-38-12-1-2-13-38/h3-5,7-8,10-11,14-17H,1-2,6,9,12-13,18H2,(H,35,37)(H,36,39)
InChIKeyODUJHEFNCQUSJX-UHFFFAOYSA-N
MW570.02 g/mol
LogP7.10
Rot. Bonds9

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (PubChem CID 58674408) has the molecular formula C29H27ClF3N5O2 and a molecular weight of 570.02 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
PubChem CID58674408
Molecular FormulaC29H27ClF3N5O2
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(-c3ncc(CN4CCCC4)[nH]3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H27ClF3N5O2/c30-25-8-7-20(15-24(25)29(31,32)33)36-27(39)9-6-19-4-3-5-22(14-19)40-23-10-11-34-26(16-23)28-35-17-21(37-28)18-38-12-1-2-13-38/h3-5,7-8,10-11,14-17H,1-2,6,9,12-13,18H2,(H,35,37)(H,36,39)
InChIKeyODUJHEFNCQUSJX-UHFFFAOYSA-N
XLogP7.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 57.10
H-Bond Donors ≤ 52
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-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (CID 58674408) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is O=C(CCc1cccc(Oc2ccnc(-c3ncc(CN4CCCC4)[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-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The InChIKey is ODUJHEFNCQUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2/c30-25-8-7-20(15-24(25)29(31,32)33)36-27(39)9-6-19-4-3-5-22(14-19)40-23-10-11-34-26(16-23)28-35-17-21(37-28)18-38-12-1-2-13-38/h3-5,7-8,10-11,14-17H,1-2,6,9,12-13,18H2,(H,35,37)(H,36,39).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide has a molecular weight of 570.02 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 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-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is sourced from PubChem (CID 58674408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).