N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C29H29F4N5O4 — CID 118233810

IUPACN-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(Oc2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H29F4N5O4/c1-38-10-7-21(8-11-38)41-23-13-18(29(31,32)33)12-20(14-23)36-28(40)35-19-4-5-25(24(30)15-19)42-22-6-9-34-26(16-22)37-27(39)17-2-3-17/h4-6,9,12-17,21H,2-3,7-8,10-11H2,1H3,(H,34,37,39)(H2,35,36,40)
InChIKeyRWALNINUCKMSQQ-UHFFFAOYSA-N
MW587.57 g/mol
LogP6.50
Rot. Bonds8

About N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233810) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233810
Molecular FormulaC29H29F4N5O4
Molecular Weight587.57 g/mol
Exact Mass587.22
IUPAC NameN-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(Oc2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H29F4N5O4/c1-38-10-7-21(8-11-38)41-23-13-18(29(31,32)33)12-20(14-23)36-28(40)35-19-4-5-25(24(30)15-19)42-22-6-9-34-26(16-22)37-27(39)17-2-3-17/h4-6,9,12-17,21H,2-3,7-8,10-11H2,1H3,(H,34,37,39)(H2,35,36,40)
InChIKeyRWALNINUCKMSQQ-UHFFFAOYSA-N
XLogP6.50
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233810) is N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is CN1CCC(Oc2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is RWALNINUCKMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-38-10-7-21(8-11-38)41-23-13-18(29(31,32)33)12-20(14-23)36-28(40)35-19-4-5-25(24(30)15-19)42-22-6-9-34-26(16-22)37-27(39)17-2-3-17/h4-6,9,12-17,21H,2-3,7-8,10-11H2,1H3,(H,34,37,39)(H2,35,36,40).
What are the key properties of N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 587.57 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).