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

C27H24F7N5O3 — CID 87253438

IUPAC1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncc1F
InChIInChI=1S/C27H24F7N5O3/c28-21-15-35-10-9-22(21)37-24(41)36-20-7-3-18(4-8-20)23(40)39-13-11-38(12-14-39)16-17-1-5-19(6-2-17)25(42,26(29,30)31)27(32,33)34/h1-10,15,42H,11-14,16H2,(H2,35,36,37,41)
InChIKeyPDLPHPNYVMYKTC-UHFFFAOYSA-N
MW599.51 g/mol
LogP5.13
Rot. Bonds6

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

1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (PubChem CID 87253438) has the molecular formula C27H24F7N5O3 and a molecular weight of 599.51 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
PubChem CID87253438
Molecular FormulaC27H24F7N5O3
Molecular Weight599.51 g/mol
Exact Mass599.18
IUPAC Name1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncc1F
InChIInChI=1S/C27H24F7N5O3/c28-21-15-35-10-9-22(21)37-24(41)36-20-7-3-18(4-8-20)23(40)39-13-11-38(12-14-39)16-17-1-5-19(6-2-17)25(42,26(29,30)31)27(32,33)34/h1-10,15,42H,11-14,16H2,(H2,35,36,37,41)
InChIKeyPDLPHPNYVMYKTC-UHFFFAOYSA-N
XLogP5.13
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea (CID 87253438) is 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncc1F.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
The InChIKey is PDLPHPNYVMYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N5O3/c28-21-15-35-10-9-22(21)37-24(41)36-20-7-3-18(4-8-20)23(40)39-13-11-38(12-14-39)16-17-1-5-19(6-2-17)25(42,26(29,30)31)27(32,33)34/h1-10,15,42H,11-14,16H2,(H2,35,36,37,41).
What are the key properties of 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea?
1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea has a molecular weight of 599.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-3-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 87253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).