4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide

C27H27ClF3N5O3 — CID 10196579

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O3/c28-23-9-6-19(16-22(23)27(29,30)31)35-26(38)34-18-4-7-20(8-5-18)39-21-10-11-32-24(17-21)25(37)33-12-15-36-13-2-1-3-14-36/h4-11,16-17H,1-3,12-15H2,(H,33,37)(H2,34,35,38)
InChIKeyFUPLRCZOSMZRBM-UHFFFAOYSA-N
MW561.99 g/mol
LogP6.41
Rot. Bonds8

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 10196579) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
PubChem CID10196579
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O3/c28-23-9-6-19(16-22(23)27(29,30)31)35-26(38)34-18-4-7-20(8-5-18)39-21-10-11-32-24(17-21)25(37)33-12-15-36-13-2-1-3-14-36/h4-11,16-17H,1-3,12-15H2,(H,33,37)(H2,34,35,38)
InChIKeyFUPLRCZOSMZRBM-UHFFFAOYSA-N
XLogP6.41
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 58674582
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
CID 146580274
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
3-[2-[2-[2-[2-[2-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135390092
4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
CID 143262892
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 59987443
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
1-[4-[[2-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86567237

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide (CID 10196579) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
The InChIKey is FUPLRCZOSMZRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c28-23-9-6-19(16-22(23)27(29,30)31)35-26(38)34-18-4-7-20(8-5-18)39-21-10-11-32-24(17-21)25(37)33-12-15-36-13-2-1-3-14-36/h4-11,16-17H,1-3,12-15H2,(H,33,37)(H2,34,35,38).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 561.99 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 10196579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).