1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C25H33F3N4O2 — CID 45270303

IUPAC1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H33F3N4O2/c26-25(27,28)20-5-7-22(8-6-20)32-14-9-18(17-32)16-31-12-10-21(11-13-31)30-24(34)29-15-19-3-1-2-4-23(19)33/h5-9,14,17,19,21,23,33H,1-4,10-13,15-16H2,(H2,29,30,34)/t19-,23+/m0/s1
InChIKeyGKKXKERIMABTMR-WMZHIEFXSA-N
MW478.56 g/mol
LogP4.31
Rot. Bonds6

About 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45270303) has the molecular formula C25H33F3N4O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID45270303
Molecular FormulaC25H33F3N4O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H33F3N4O2/c26-25(27,28)20-5-7-22(8-6-20)32-14-9-18(17-32)16-31-12-10-21(11-13-31)30-24(34)29-15-19-3-1-2-4-23(19)33/h5-9,14,17,19,21,23,33H,1-4,10-13,15-16H2,(H2,29,30,34)/t19-,23+/m0/s1
InChIKeyGKKXKERIMABTMR-WMZHIEFXSA-N
XLogP4.31
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 11635332
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 46682583
3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 87873856
1-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]ethanone
CID 45269996
N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11519308
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11511427
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
CID 69332255
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45270303) is 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is O=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is GKKXKERIMABTMR-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H33F3N4O2/c26-25(27,28)20-5-7-22(8-6-20)32-14-9-18(17-32)16-31-12-10-21(11-13-31)30-24(34)29-15-19-3-1-2-4-23(19)33/h5-9,14,17,19,21,23,33H,1-4,10-13,15-16H2,(H2,29,30,34)/t19-,23+/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 478.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45270303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).