1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea

C27H43F2N5O3S — CID 69236069

IUPAC1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea
SMILESCN(C(=O)NC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C27H43F2N5O3S/c1-32(27(35)31-24-3-10-30-11-4-24)25-7-12-33(13-8-25)14-9-26(21-17-22(28)19-23(29)18-21)20-5-15-34(16-6-20)38(2,36)37/h17-20,24-26,30H,3-16H2,1-2H3,(H,31,35)/t26-/m1/s1
InChIKeyMEBUBEDTXRUENR-AREMUKBSSA-N
MW555.74 g/mol
LogP2.97
Rot. Bonds8

About 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea

1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea (PubChem CID 69236069) has the molecular formula C27H43F2N5O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea
PubChem CID69236069
Molecular FormulaC27H43F2N5O3S
Molecular Weight555.74 g/mol
Exact Mass555.31
IUPAC Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea
SMILESCN(C(=O)NC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C27H43F2N5O3S/c1-32(27(35)31-24-3-10-30-11-4-24)25-7-12-33(13-8-25)14-9-26(21-17-22(28)19-23(29)18-21)20-5-15-34(16-6-20)38(2,36)37/h17-20,24-26,30H,3-16H2,1-2H3,(H,31,35)/t26-/m1/s1
InChIKeyMEBUBEDTXRUENR-AREMUKBSSA-N
XLogP2.97
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea?
The IUPAC name of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea (CID 69236069) is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea.
What is the SMILES notation for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea?
The canonical SMILES for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea is CN(C(=O)NC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea?
The InChIKey is MEBUBEDTXRUENR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H43F2N5O3S/c1-32(27(35)31-24-3-10-30-11-4-24)25-7-12-33(13-8-25)14-9-26(21-17-22(28)19-23(29)18-21)20-5-15-34(16-6-20)38(2,36)37/h17-20,24-26,30H,3-16H2,1-2H3,(H,31,35)/t26-/m1/s1.
What are the key properties of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea?
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea has a molecular weight of 555.74 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-methyl-3-piperidin-4-ylurea is sourced from PubChem (CID 69236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).