1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H32F6N4O2 — CID 98133141

IUPAC1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC[C@H](C)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C30H32F6N4O2/c1-5-19(3)39(27(41)37-23-11-7-9-21(17-23)29(31,32)33)25-13-15-26(16-14-25)40(20(4)6-2)28(42)38-24-12-8-10-22(18-24)30(34,35)36/h7-20H,5-6H2,1-4H3,(H,37,41)(H,38,42)/t19-,20-/m0/s1
InChIKeyZERRWGLGVSVQFL-PMACEKPBSA-N
MW594.60 g/mol
LogP9.40
Rot. Bonds8

About 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 98133141) has the molecular formula C30H32F6N4O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID98133141
Molecular FormulaC30H32F6N4O2
Molecular Weight594.60 g/mol
Exact Mass594.24
IUPAC Name1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC[C@H](C)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C30H32F6N4O2/c1-5-19(3)39(27(41)37-23-11-7-9-21(17-23)29(31,32)33)25-13-15-26(16-14-25)40(20(4)6-2)28(42)38-24-12-8-10-22(18-24)30(34,35)36/h7-20H,5-6H2,1-4H3,(H,37,41)(H,38,42)/t19-,20-/m0/s1
InChIKeyZERRWGLGVSVQFL-PMACEKPBSA-N
XLogP9.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 61182416
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
N-[(2S,3S)-3-methyl-1-oxo-1-[3-(trifluoromethyl)anilino]pentan-2-yl]benzamide
CID 9138725
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
CID 61349730
1-ethoxy-1-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 174764885
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 98133141) is 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC[C@H](C)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](C)CC)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZERRWGLGVSVQFL-PMACEKPBSA-N. The full InChI is InChI=1S/C30H32F6N4O2/c1-5-19(3)39(27(41)37-23-11-7-9-21(17-23)29(31,32)33)25-13-15-26(16-14-25)40(20(4)6-2)28(42)38-24-12-8-10-22(18-24)30(34,35)36/h7-20H,5-6H2,1-4H3,(H,37,41)(H,38,42)/t19-,20-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 594.60 g/mol, XLogP of 9.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98133141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).