1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea

C28H31ClF6N4O4 — CID 44511980

IUPAC1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1Cl)NC1CCC(O)CC1
InChIInChI=1S/C28H31ClF6N4O4/c29-22-15-18(3-10-23(22)37-25(42)36-20-6-8-21(40)9-7-20)24(41)39-13-11-38(12-14-39)16-17-1-4-19(5-2-17)26(43,27(30,31)32)28(33,34)35/h1-5,10,15,20-21,40,43H,6-9,11-14,16H2,(H2,36,37,42)
InChIKeyOBZWUNLCLVZIKA-UHFFFAOYSA-N
MW637.02 g/mol
LogP5.04
Rot. Bonds6

About 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea

1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 44511980) has the molecular formula C28H31ClF6N4O4 and a molecular weight of 637.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID44511980
Molecular FormulaC28H31ClF6N4O4
Molecular Weight637.02 g/mol
Exact Mass636.19
IUPAC Name1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1Cl)NC1CCC(O)CC1
InChIInChI=1S/C28H31ClF6N4O4/c29-22-15-18(3-10-23(22)37-25(42)36-20-6-8-21(40)9-7-20)24(41)39-13-11-38(12-14-39)16-17-1-4-19(5-2-17)26(43,27(30,31)32)28(33,34)35/h1-5,10,15,20-21,40,43H,6-9,11-14,16H2,(H2,36,37,42)
InChIKeyOBZWUNLCLVZIKA-UHFFFAOYSA-N
XLogP5.04
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.02
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
1-(1,1-dioxothian-4-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
CID 44511447
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(1-oxothian-4-yl)urea
CID 44512396
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 87253498
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
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-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 55884104
N-cyclopropyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 17482943
(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone
CID 86670979
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea (CID 44511980) is 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea is O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1Cl)NC1CCC(O)CC1.
What is the InChIKey of 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is OBZWUNLCLVZIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF6N4O4/c29-22-15-18(3-10-23(22)37-25(42)36-20-6-8-21(40)9-7-20)24(41)39-13-11-38(12-14-39)16-17-1-4-19(5-2-17)26(43,27(30,31)32)28(33,34)35/h1-5,10,15,20-21,40,43H,6-9,11-14,16H2,(H2,36,37,42).
What are the key properties of 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea?
1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 637.02 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 44511980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).