1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

C59H60F3N9O5 — CID 87791359

IUPAC1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Nc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cn1.CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C31H35N5O2.C28H25F3N4O3/c1-30(2,3)22-12-7-9-14-24(22)35-27-18-17-21(20-33-27)34-29(37)36-25-15-11-19-32-28(25)38-26-16-10-8-13-23(26)31(4,5)6;1-27(2,3)19-9-4-6-12-22(19)38-25-21(11-8-16-32-25)35-26(36)34-18-14-15-24(33-17-18)37-23-13-7-5-10-20(23)28(29,30)31/h7-20H,1-6H3,(H,33,35)(H2,34,36,37);4-17H,1-3H3,(H2,34,35,36)
InChIKeyVTZDXHHAZFBCJB-UHFFFAOYSA-N
MW1032.18 g/mol
LogP16.27
Rot. Bonds12

About 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 87791359) has the molecular formula C59H60F3N9O5 and a molecular weight of 1032.18 g/mol. Its IUPAC name is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID87791359
Molecular FormulaC59H60F3N9O5
Molecular Weight1032.18 g/mol
Exact Mass1031.47
IUPAC Name1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Nc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cn1.CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C31H35N5O2.C28H25F3N4O3/c1-30(2,3)22-12-7-9-14-24(22)35-27-18-17-21(20-33-27)34-29(37)36-25-15-11-19-32-28(25)38-26-16-10-8-13-23(26)31(4,5)6;1-27(2,3)19-9-4-6-12-22(19)38-25-21(11-8-16-32-25)35-26(36)34-18-14-15-24(33-17-18)37-23-13-7-5-10-20(23)28(29,30)31/h7-20H,1-6H3,(H,33,35)(H2,34,36,37);4-17H,1-3H3,(H2,34,35,36)
InChIKeyVTZDXHHAZFBCJB-UHFFFAOYSA-N
XLogP16.27
TPSA173.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.18
LogP ≤ 516.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
methyl N-[6-(2-tert-butylanilino)-3-pyridinyl]carbamate
CID 113018094
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
CID 167752993
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-propan-2-ylurea
CID 113018099
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
N-[6-(2-tert-butylanilino)-3-pyridinyl]-2-ethylbutanamide
CID 113018058
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-(4-bromo-2-fluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 68531968

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 87791359) is 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is CC(C)(C)c1ccccc1Nc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cn1.CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is VTZDXHHAZFBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2.C28H25F3N4O3/c1-30(2,3)22-12-7-9-14-24(22)35-27-18-17-21(20-33-27)34-29(37)36-25-15-11-19-32-28(25)38-26-16-10-8-13-23(26)31(4,5)6;1-27(2,3)19-9-4-6-12-22(19)38-25-21(11-8-16-32-25)35-26(36)34-18-14-15-24(33-17-18)37-23-13-7-5-10-20(23)28(29,30)31/h7-20H,1-6H3,(H,33,35)(H2,34,36,37);4-17H,1-3H3,(H2,34,35,36).
What are the key properties of 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 1032.18 g/mol, XLogP of 16.27, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 87791359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).