N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

C29H28ClF3N2O3 — CID 123699594

IUPACN-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)CCCc1ccc(Cl)c(C(F)F)c1
InChIInChI=1S/C29H28ClF3N2O3/c30-24-11-7-18(15-23(24)28(32)33)3-1-5-21(36)6-2-4-19-8-12-26(25(31)16-19)38-22-13-14-34-27(17-22)35-29(37)20-9-10-20/h7-8,11-17,20,28H,1-6,9-10H2,(H,34,35,37)
InChIKeyTVPLPCKZOHTTJX-UHFFFAOYSA-N
MW545.00 g/mol
LogP7.87
Rot. Bonds13

About N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 123699594) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID123699594
Molecular FormulaC29H28ClF3N2O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC NameN-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)CCCc1ccc(Cl)c(C(F)F)c1
InChIInChI=1S/C29H28ClF3N2O3/c30-24-11-7-18(15-23(24)28(32)33)3-1-5-21(36)6-2-4-19-8-12-26(25(31)16-19)38-22-13-14-34-27(17-22)35-29(37)20-9-10-20/h7-8,11-17,20,28H,1-6,9-10H2,(H,34,35,37)
InChIKeyTVPLPCKZOHTTJX-UHFFFAOYSA-N
XLogP7.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 123699594) is N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(CCCc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)CCCc1ccc(Cl)c(C(F)F)c1.
What is the InChIKey of N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is TVPLPCKZOHTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c30-24-11-7-18(15-23(24)28(32)33)3-1-5-21(36)6-2-4-19-8-12-26(25(31)16-19)38-22-13-14-34-27(17-22)35-29(37)20-9-10-20/h7-8,11-17,20,28H,1-6,9-10H2,(H,34,35,37).
What are the key properties of N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 545.00 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 123699594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).