N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C32H34F4N4O3 — CID 123174227

IUPACN-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(c2ccc(NC(=O)CCCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F4N4O3/c1-40-15-12-21(13-16-40)25-9-8-23(18-26(25)32(34,35)36)38-30(41)4-2-3-20-5-10-28(27(33)17-20)43-24-11-14-37-29(19-24)39-31(42)22-6-7-22/h5,8-11,14,17-19,21-22H,2-4,6-7,12-13,15-16H2,1H3,(H,38,41)(H,37,39,42)
InChIKeyHNICHMIVVJLYKA-UHFFFAOYSA-N
MW598.64 g/mol
LogP7.15
Rot. Bonds10

About N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 123174227) has the molecular formula C32H34F4N4O3 and a molecular weight of 598.64 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID123174227
Molecular FormulaC32H34F4N4O3
Molecular Weight598.64 g/mol
Exact Mass598.26
IUPAC NameN-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(c2ccc(NC(=O)CCCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H34F4N4O3/c1-40-15-12-21(13-16-40)25-9-8-23(18-26(25)32(34,35)36)38-30(41)4-2-3-20-5-10-28(27(33)17-20)43-24-11-14-37-29(19-24)39-31(42)22-6-7-22/h5,8-11,14,17-19,21-22H,2-4,6-7,12-13,15-16H2,1H3,(H,38,41)(H,37,39,42)
InChIKeyHNICHMIVVJLYKA-UHFFFAOYSA-N
XLogP7.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 123174227) is N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is CN1CCC(c2ccc(NC(=O)CCCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is HNICHMIVVJLYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N4O3/c1-40-15-12-21(13-16-40)25-9-8-23(18-26(25)32(34,35)36)38-30(41)4-2-3-20-5-10-28(27(33)17-20)43-24-11-14-37-29(19-24)39-31(42)22-6-7-22/h5,8-11,14,17-19,21-22H,2-4,6-7,12-13,15-16H2,1H3,(H,38,41)(H,37,39,42).
What are the key properties of N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 598.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 123174227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).