1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea

C22H22F6N4O2 — CID 25360659

IUPAC1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N4O2/c23-21(24,25)13-5-3-7-15(11-13)29-19(33)31-17-9-1-2-10-18(17)32-20(34)30-16-8-4-6-14(12-16)22(26,27)28/h3-8,11-12,17-18H,1-2,9-10H2,(H2,29,31,33)(H2,30,32,34)/t17-,18-/m0/s1
InChIKeyMVRHKTDRWUWHSU-ROUUACIJSA-N
MW488.43 g/mol
LogP5.98
Rot. Bonds4

About 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea

1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea (PubChem CID 25360659) has the molecular formula C22H22F6N4O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
PubChem CID25360659
Molecular FormulaC22H22F6N4O2
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N4O2/c23-21(24,25)13-5-3-7-15(11-13)29-19(33)31-17-9-1-2-10-18(17)32-20(34)30-16-8-4-6-14(12-16)22(26,27)28/h3-8,11-12,17-18H,1-2,9-10H2,(H2,29,31,33)(H2,30,32,34)/t17-,18-/m0/s1
InChIKeyMVRHKTDRWUWHSU-ROUUACIJSA-N
XLogP5.98
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea with MolForge

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Related Compounds

N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(2-oxooxolan-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134096916
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-N-cyclohexyl-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109132496
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea (CID 25360659) is 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea?
The InChIKey is MVRHKTDRWUWHSU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22F6N4O2/c23-21(24,25)13-5-3-7-15(11-13)29-19(33)31-17-9-1-2-10-18(17)32-20(34)30-16-8-4-6-14(12-16)22(26,27)28/h3-8,11-12,17-18H,1-2,9-10H2,(H2,29,31,33)(H2,30,32,34)/t17-,18-/m0/s1.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea?
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea has a molecular weight of 488.43 g/mol, XLogP of 5.98, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea is sourced from PubChem (CID 25360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).