methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate

C28H30F6N4O5 — CID 59175829

IUPACmethyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1C(=O)c1ccc(NC(=O)NCC2CC2)cc1
InChIInChI=1S/C28H30F6N4O5/c1-43-24(40)22-16-37(15-18-4-8-20(9-5-18)26(42,27(29,30)31)28(32,33)34)12-13-38(22)23(39)19-6-10-21(11-7-19)36-25(41)35-14-17-2-3-17/h4-11,17,22,42H,2-3,12-16H2,1H3,(H2,35,36,41)
InChIKeyHWNQAGNSJLKXSH-UHFFFAOYSA-N
MW616.56 g/mol
LogP4.03
Rot. Bonds8

About methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate

methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate (PubChem CID 59175829) has the molecular formula C28H30F6N4O5 and a molecular weight of 616.56 g/mol. Its IUPAC name is methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate
PubChem CID59175829
Molecular FormulaC28H30F6N4O5
Molecular Weight616.56 g/mol
Exact Mass616.21
IUPAC Namemethyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1C(=O)c1ccc(NC(=O)NCC2CC2)cc1
InChIInChI=1S/C28H30F6N4O5/c1-43-24(40)22-16-37(15-18-4-8-20(9-5-18)26(42,27(29,30)31)28(32,33)34)12-13-38(22)23(39)19-6-10-21(11-7-19)36-25(41)35-14-17-2-3-17/h4-11,17,22,42H,2-3,12-16H2,1H3,(H2,35,36,41)
InChIKeyHWNQAGNSJLKXSH-UHFFFAOYSA-N
XLogP4.03
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 59175900
1-(cyclopropylmethyl)-3-[4-[4-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butyl]piperazine-1-carbonyl]phenyl]urea
CID 154331587
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
CID 88898164
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
CID 124829290
methyl 4-benzyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783614
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
N-butan-2-yl-5-[[4-[4-(cyclopropylmethylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]furan-2-carboxamide
CID 66661237

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate (CID 59175829) is methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate is COC(=O)C1CN(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN1C(=O)c1ccc(NC(=O)NCC2CC2)cc1.
What is the InChIKey of methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate?
The InChIKey is HWNQAGNSJLKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N4O5/c1-43-24(40)22-16-37(15-18-4-8-20(9-5-18)26(42,27(29,30)31)28(32,33)34)12-13-38(22)23(39)19-6-10-21(11-7-19)36-25(41)35-14-17-2-3-17/h4-11,17,22,42H,2-3,12-16H2,1H3,(H2,35,36,41).
What are the key properties of methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate?
methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate has a molecular weight of 616.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 59175829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).