N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C30H29F4N5O4 — CID 118233790

IUPACN-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(C(=O)c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N5O4/c1-39-10-7-17(8-11-39)27(40)19-12-20(30(32,33)34)14-22(13-19)37-29(42)36-21-4-5-25(24(31)15-21)43-23-6-9-35-26(16-23)38-28(41)18-2-3-18/h4-6,9,12-18H,2-3,7-8,10-11H2,1H3,(H,35,38,41)(H2,36,37,42)
InChIKeyMTLUIYOAXDJCGH-UHFFFAOYSA-N
MW599.59 g/mol
LogP6.55
Rot. Bonds8

About N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233790) has the molecular formula C30H29F4N5O4 and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233790
Molecular FormulaC30H29F4N5O4
Molecular Weight599.59 g/mol
Exact Mass599.22
IUPAC NameN-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCN1CCC(C(=O)c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H29F4N5O4/c1-39-10-7-17(8-11-39)27(40)19-12-20(30(32,33)34)14-22(13-19)37-29(42)36-21-4-5-25(24(31)15-21)43-23-6-9-35-26(16-23)38-28(41)18-2-3-18/h4-6,9,12-18H,2-3,7-8,10-11H2,1H3,(H,35,38,41)(H2,36,37,42)
InChIKeyMTLUIYOAXDJCGH-UHFFFAOYSA-N
XLogP6.55
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 56.55
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-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233790) is N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is CN1CCC(C(=O)c2cc(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-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is MTLUIYOAXDJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O4/c1-39-10-7-17(8-11-39)27(40)19-12-20(30(32,33)34)14-22(13-19)37-29(42)36-21-4-5-25(24(31)15-21)43-23-6-9-35-26(16-23)38-28(41)18-2-3-18/h4-6,9,12-18H,2-3,7-8,10-11H2,1H3,(H,35,38,41)(H2,36,37,42).
What are the key properties of N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[[3-(1-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 599.59 g/mol, XLogP of 6.55, 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-methylpiperidine-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).