1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea

C27H28F8N6O5 — CID 123704508

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H28F8N6O5/c28-19-13-17(1-3-21(19)45-26(30,31)32)38-23(42)36-15-5-9-40(10-6-15)25(44)41-11-7-16(8-12-41)37-24(43)39-18-2-4-22(20(29)14-18)46-27(33,34)35/h1-4,13-16H,5-12H2,(H2,36,38,42)(H2,37,39,43)
InChIKeyIKIZKMXZZAIDOA-UHFFFAOYSA-N
MW668.54 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea (PubChem CID 123704508) has the molecular formula C27H28F8N6O5 and a molecular weight of 668.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
PubChem CID123704508
Molecular FormulaC27H28F8N6O5
Molecular Weight668.54 g/mol
Exact Mass668.20
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H28F8N6O5/c28-19-13-17(1-3-21(19)45-26(30,31)32)38-23(42)36-15-5-9-40(10-6-15)25(44)41-11-7-16(8-12-41)37-24(43)39-18-2-4-22(20(29)14-18)46-27(33,34)35/h1-4,13-16H,5-12H2,(H2,36,38,42)(H2,37,39,43)
InChIKeyIKIZKMXZZAIDOA-UHFFFAOYSA-N
XLogP5.75
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.54
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea (CID 123704508) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The InChIKey is IKIZKMXZZAIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F8N6O5/c28-19-13-17(1-3-21(19)45-26(30,31)32)38-23(42)36-15-5-9-40(10-6-15)25(44)41-11-7-16(8-12-41)37-24(43)39-18-2-4-22(20(29)14-18)46-27(33,34)35/h1-4,13-16H,5-12H2,(H2,36,38,42)(H2,37,39,43).
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea has a molecular weight of 668.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 123704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).