1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea

C30H49F2N5O3S — CID 59780700

IUPAC1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea
SMILESCC(C)CN(C(=O)NC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H49F2N5O3S/c1-22(2)21-37(30(38)34-27-4-11-33-12-5-27)28-8-13-35(14-9-28)15-10-29(24-18-25(31)20-26(32)19-24)23-6-16-36(17-7-23)41(3,39)40/h18-20,22-23,27-29,33H,4-17,21H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyLVQBRRPDZBQAJU-GDLZYMKVSA-N
MW597.82 g/mol
LogP3.99
Rot. Bonds10

About 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea

1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea (PubChem CID 59780700) has the molecular formula C30H49F2N5O3S and a molecular weight of 597.82 g/mol. Its IUPAC name is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea
PubChem CID59780700
Molecular FormulaC30H49F2N5O3S
Molecular Weight597.82 g/mol
Exact Mass597.35
IUPAC Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea
SMILESCC(C)CN(C(=O)NC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H49F2N5O3S/c1-22(2)21-37(30(38)34-27-4-11-33-12-5-27)28-8-13-35(14-9-28)15-10-29(24-18-25(31)20-26(32)19-24)23-6-16-36(17-7-23)41(3,39)40/h18-20,22-23,27-29,33H,4-17,21H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyLVQBRRPDZBQAJU-GDLZYMKVSA-N
XLogP3.99
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.82
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10203845
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(4-phenylcyclohexyl)urea
CID 10111188
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10159722
2-[2-(methanesulfonamido)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 45912579
N-[2-(2-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 53505692
N-[2-(2,4-difluorophenyl)ethyl]-4-[methyl(methylsulfonyl)amino]piperidine-1-carboxamide
CID 75463580
1-[2-(3-Fluorophenyl)ethyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 25645425
N-[2-(4-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 45807629
N-[1-(4-fluoro-2-methylphenyl)propan-2-yl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 132319995
1-[2,2-Difluoro-2-(3-fluorophenyl)ethyl]-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
CID 132972715
N-[3-(2-fluorophenyl)cyclopentyl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 132972784
N-[[4-(4-fluorophenyl)piperidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 171359837

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-(2-methylpropyl)-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-(2-methylpropyl)-3-piperidin-4-ylurea (CID 59780700) is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3-piperidin-4-ylurea is CC(C)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-(2-methylpropyl)-3-piperidin-4-ylurea?
The InChIKey is LVQBRRPDZBQAJU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H49F2N5O3S/c1-22(2)21-37(30(38)34-27-4-11-33-12-5-27)28-8-13-35(14-9-28)15-10-29(24-18-25(31)20-26(32)19-24)23-6-16-36(17-7-23)41(3,39)40/h18-20,22-23,27-29,33H,4-17,21H2,1-3H3,(H,34,38)/t29-/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-(2-methylpropyl)-3-piperidin-4-ylurea?
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-1-(2-methylpropyl)-3-piperidin-4-ylurea has a molecular weight of 597.82 g/mol, XLogP of 3.99, 10 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-(2-methylpropyl)-3-piperidin-4-ylurea is sourced from PubChem (CID 59780700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).