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

C29H34F6N4O3 — CID 154331587

IUPAC1-(cyclopropylmethyl)-3-[4-[4-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butyl]piperazine-1-carbonyl]phenyl]urea
SMILESCCCC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(NC(=O)NCC3CC3)cc2)CC1
InChIInChI=1S/C29H34F6N4O3/c1-2-3-24(20-6-10-22(11-7-20)27(42,28(30,31)32)29(33,34)35)38-14-16-39(17-15-38)25(40)21-8-12-23(13-9-21)37-26(41)36-18-19-4-5-19/h6-13,19,24,42H,2-5,14-18H2,1H3,(H2,36,37,41)
InChIKeyPHHNIZWOUBADTF-UHFFFAOYSA-N
MW600.60 g/mol
LogP5.83
Rot. Bonds9

About 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

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 (PubChem CID 154331587) has the molecular formula C29H34F6N4O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[4-[4-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butyl]piperazine-1-carbonyl]phenyl]urea
PubChem CID154331587
Molecular FormulaC29H34F6N4O3
Molecular Weight600.60 g/mol
Exact Mass600.25
IUPAC Name1-(cyclopropylmethyl)-3-[4-[4-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butyl]piperazine-1-carbonyl]phenyl]urea
SMILESCCCC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(NC(=O)NCC3CC3)cc2)CC1
InChIInChI=1S/C29H34F6N4O3/c1-2-3-24(20-6-10-22(11-7-20)27(42,28(30,31)32)29(33,34)35)38-14-16-39(17-15-38)25(40)21-8-12-23(13-9-21)37-26(41)36-18-19-4-5-19/h6-13,19,24,42H,2-5,14-18H2,1H3,(H2,36,37,41)
InChIKeyPHHNIZWOUBADTF-UHFFFAOYSA-N
XLogP5.83
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
N-[[1-[4-(propan-2-ylcarbamoylamino)benzoyl]piperidin-4-yl]methyl]acetamide
CID 55843750
1-(4-ethoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108693
1-(cyclopropylmethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61341452
1-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119646975
N-butan-2-yl-5-[[4-[4-(cyclopropylmethylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]furan-2-carboxamide
CID 66661237
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759
(2S)-N-(cyclohexylmethyl)-2-cyclopentyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 93210339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(NC(=O)NCC3CC3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is PHHNIZWOUBADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N4O3/c1-2-3-24(20-6-10-22(11-7-20)27(42,28(30,31)32)29(33,34)35)38-14-16-39(17-15-38)25(40)21-8-12-23(13-9-21)37-26(41)36-18-19-4-5-19/h6-13,19,24,42H,2-5,14-18H2,1H3,(H2,36,37,41).
What are the key properties of 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?
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 has a molecular weight of 600.60 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154331587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).