cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid

C25H37F2N3O4S — CID 69239962

IUPACcyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(N(CC3CC3)C(=O)O)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C25H37F2N3O4S/c1-35(33,34)29-12-4-19(5-13-29)24(20-14-21(26)16-22(27)15-20)8-11-28-9-6-23(7-10-28)30(25(31)32)17-18-2-3-18/h14-16,18-19,23-24H,2-13,17H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyMAJDKHPFDBYHNA-XMMPIXPASA-N
MW513.65 g/mol
LogP3.96
Rot. Bonds9

About cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid

cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid (PubChem CID 69239962) has the molecular formula C25H37F2N3O4S and a molecular weight of 513.65 g/mol. Its IUPAC name is cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid
PubChem CID69239962
Molecular FormulaC25H37F2N3O4S
Molecular Weight513.65 g/mol
Exact Mass513.25
IUPAC Namecyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid
SMILESCS(=O)(=O)N1CCC([C@@H](CCN2CCC(N(CC3CC3)C(=O)O)CC2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C25H37F2N3O4S/c1-35(33,34)29-12-4-19(5-13-29)24(20-14-21(26)16-22(27)15-20)8-11-28-9-6-23(7-10-28)30(25(31)32)17-18-2-3-18/h14-16,18-19,23-24H,2-13,17H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyMAJDKHPFDBYHNA-XMMPIXPASA-N
XLogP3.96
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid?
The IUPAC name of cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid (CID 69239962) is cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid is CS(=O)(=O)N1CCC([C@@H](CCN2CCC(N(CC3CC3)C(=O)O)CC2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid?
The InChIKey is MAJDKHPFDBYHNA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H37F2N3O4S/c1-35(33,34)29-12-4-19(5-13-29)24(20-14-21(26)16-22(27)15-20)8-11-28-9-6-23(7-10-28)30(25(31)32)17-18-2-3-18/h14-16,18-19,23-24H,2-13,17H2,1H3,(H,31,32)/t24-/m1/s1.
What are the key properties of cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid?
cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid has a molecular weight of 513.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 69239962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).