IITCMIUFBDFTIJ-UHFFFAOYSA-N

Name: IITCMIUFBDFTIJ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₃₁F₃N₆O₃ — CID 118233914

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1

InChIInChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39)

InChIKeyIITCMIUFBDFTIJ-UHFFFAOYSA-N

MW568.60 g/mol

LogP6.40

Rot. Bonds7

About IITCMIUFBDFTIJ-UHFFFAOYSA-N

IITCMIUFBDFTIJ-UHFFFAOYSA-N (PubChem CID 118233914) has the molecular formula C₂₉H₃₁F₃N₆O₃ and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name	IITCMIUFBDFTIJ-UHFFFAOYSA-N
PubChem CID	118233914
Molecular Formula	C₂₉H₃₁F₃N₆O₃
Molecular Weight	568.60 g/mol
Exact Mass	568.24
IUPAC Name	N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILES	Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1
InChI	InChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39)
InChIKey	IITCMIUFBDFTIJ-UHFFFAOYSA-N
XLogP	6.40
TPSA	108.48 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of IITCMIUFBDFTIJ-UHFFFAOYSA-N?

The IUPAC name of IITCMIUFBDFTIJ-UHFFFAOYSA-N (CID 118233914) is N-[6-[3-methyl-4-[[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for IITCMIUFBDFTIJ-UHFFFAOYSA-N?

The canonical SMILES for IITCMIUFBDFTIJ-UHFFFAOYSA-N is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(C2CCN(C)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of IITCMIUFBDFTIJ-UHFFFAOYSA-N?

The InChIKey is IITCMIUFBDFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-17-11-23(41-26-15-25(33-16-34-26)37-27(39)19-3-4-19)5-6-24(17)36-28(40)35-22-13-20(12-21(14-22)29(30,31)32)18-7-9-38(2)10-8-18/h5-6,11-16,18-19H,3-4,7-10H2,1-2H3,(H2,35,36,40)(H,33,34,37,39).

What are the key properties of IITCMIUFBDFTIJ-UHFFFAOYSA-N?

IITCMIUFBDFTIJ-UHFFFAOYSA-N has a molecular weight of 568.60 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for IITCMIUFBDFTIJ-UHFFFAOYSA-N is sourced from PubChem (CID 118233914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118233914 — identifiers, structure, computed properties (public domain)

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