1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

C23H20Cl2F3N5O3 — CID 134813658

IUPAC1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)CC1
InChIInChI=1S/C23H20Cl2F3N5O3/c24-17-12-16(36-23(26,27)28)3-4-18(17)35-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(34)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,34)
InChIKeyIBDMOSHWVCXQMU-UHFFFAOYSA-N
MW542.35 g/mol
LogP6.26
Rot. Bonds6

About 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (PubChem CID 134813658) has the molecular formula C23H20Cl2F3N5O3 and a molecular weight of 542.35 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
PubChem CID134813658
Molecular FormulaC23H20Cl2F3N5O3
Molecular Weight542.35 g/mol
Exact Mass541.09
IUPAC Name1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)CC1
InChIInChI=1S/C23H20Cl2F3N5O3/c24-17-12-16(36-23(26,27)28)3-4-18(17)35-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(34)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,34)
InChIKeyIBDMOSHWVCXQMU-UHFFFAOYSA-N
XLogP6.26
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.35
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea with MolForge

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Related Compounds

1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950691
1-[1-[3-chloro-4-(4-methoxy-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950694
1-[1-[3-chloro-4-(4-chloro-3-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 165040043
1-[1-(3-chloro-4-cyclohexyloxy-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylurea
CID 164950692
1-N-[1-[3-chloro-4-(4-fluoro-2-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-1-N'-pyridin-3-ylethene-1,1-diamine
CID 166663592
tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
CID 134813636
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 155523807
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 89143382
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-cyclobutyl-3-pyridin-3-ylurea
CID 115617592
1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-pyridin-3-ylurea
CID 146690874

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (CID 134813658) is 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC1CCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)CC1.
What is the InChIKey of 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
The InChIKey is IBDMOSHWVCXQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O3/c24-17-12-16(36-23(26,27)28)3-4-18(17)35-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(34)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,34).
What are the key properties of 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea has a molecular weight of 542.35 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 134813658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).