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

C28H26F7N5O3 — CID 44512209

IUPAC1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)ccn1
InChIInChI=1S/C28H26F7N5O3/c1-17-14-21(8-9-36-17)37-25(42)38-23-7-4-19(15-22(23)29)24(41)40-12-10-39(11-13-40)16-18-2-5-20(6-3-18)26(43,27(30,31)32)28(33,34)35/h2-9,14-15,43H,10-13,16H2,1H3,(H2,36,37,38,42)
InChIKeyLFSMKZOSCMQWKN-UHFFFAOYSA-N
MW613.53 g/mol
LogP5.44
Rot. Bonds6

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

1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 44512209) has the molecular formula C28H26F7N5O3 and a molecular weight of 613.53 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID44512209
Molecular FormulaC28H26F7N5O3
Molecular Weight613.53 g/mol
Exact Mass613.19
IUPAC Name1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)ccn1
InChIInChI=1S/C28H26F7N5O3/c1-17-14-21(8-9-36-17)37-25(42)38-23-7-4-19(15-22(23)29)24(41)40-12-10-39(11-13-40)16-18-2-5-20(6-3-18)26(43,27(30,31)32)28(33,34)35/h2-9,14-15,43H,10-13,16H2,1H3,(H2,36,37,38,42)
InChIKeyLFSMKZOSCMQWKN-UHFFFAOYSA-N
XLogP5.44
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea (CID 44512209) is 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea is Cc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)ccn1.
What is the InChIKey of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is LFSMKZOSCMQWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7N5O3/c1-17-14-21(8-9-36-17)37-25(42)38-23-7-4-19(15-22(23)29)24(41)40-12-10-39(11-13-40)16-18-2-5-20(6-3-18)26(43,27(30,31)32)28(33,34)35/h2-9,14-15,43H,10-13,16H2,1H3,(H2,36,37,38,42).
What are the key properties of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea?
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 613.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 44512209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).