(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H43F2N5O2 — CID 58715411

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O2/c1-4-5-15-37-29(39)27(18-23-9-7-6-8-10-23)34-30(40)31(37)13-16-36(17-14-31)20-25-21(2)35-38(22(25)3)28-12-11-24(32)19-26(28)33/h11-12,19,23,27H,4-10,13-18,20H2,1-3H3,(H,34,40)/t27-/m0/s1
InChIKeyDDYJWJFBJDFZKK-MHZLTWQESA-N
MW555.71 g/mol
LogP5.20
Rot. Bonds8

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715411) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715411
Molecular FormulaC31H43F2N5O2
Molecular Weight555.71 g/mol
Exact Mass555.34
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O2/c1-4-5-15-37-29(39)27(18-23-9-7-6-8-10-23)34-30(40)31(37)13-16-36(17-14-31)20-25-21(2)35-38(22(25)3)28-12-11-24(32)19-26(28)33/h11-12,19,23,27H,4-10,13-18,20H2,1-3H3,(H,34,40)/t27-/m0/s1
InChIKeyDDYJWJFBJDFZKK-MHZLTWQESA-N
XLogP5.20
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715411) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is DDYJWJFBJDFZKK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H43F2N5O2/c1-4-5-15-37-29(39)27(18-23-9-7-6-8-10-23)34-30(40)31(37)13-16-36(17-14-31)20-25-21(2)35-38(22(25)3)28-12-11-24(32)19-26(28)33/h11-12,19,23,27H,4-10,13-18,20H2,1-3H3,(H,34,40)/t27-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 555.71 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).