[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone

C30H40F2N4OS — CID 46893080

IUPAC[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone
SMILESCc1nc2c(s1)[C@@]1(CNC[C@H]1C(=O)N1CC[C@@H](c3ccccc3)C[C@H]1C1CCC(F)(F)CC1)CN[C@H](C)C2
InChIInChI=1S/C30H40F2N4OS/c1-19-14-25-27(38-20(2)35-25)29(18-34-19)17-33-16-24(29)28(37)36-13-10-23(21-6-4-3-5-7-21)15-26(36)22-8-11-30(31,32)12-9-22/h3-7,19,22-24,26,33-34H,8-18H2,1-2H3/t19-,23-,24+,26+,29+/m1/s1
InChIKeyLKEXJGKJKBOVAO-OIWPVKOJSA-N
MW542.74 g/mol
LogP5.04
Rot. Bonds3

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46893080) has the molecular formula C30H40F2N4OS and a molecular weight of 542.74 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46893080
Molecular FormulaC30H40F2N4OS
Molecular Weight542.74 g/mol
Exact Mass542.29
IUPAC Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone
SMILESCc1nc2c(s1)[C@@]1(CNC[C@H]1C(=O)N1CC[C@@H](c3ccccc3)C[C@H]1C1CCC(F)(F)CC1)CN[C@H](C)C2
InChIInChI=1S/C30H40F2N4OS/c1-19-14-25-27(38-20(2)35-25)29(18-34-19)17-33-16-24(29)28(37)36-13-10-23(21-6-4-3-5-7-21)15-26(36)22-8-11-30(31,32)12-9-22/h3-7,19,22-24,26,33-34H,8-18H2,1-2H3/t19-,23-,24+,26+,29+/m1/s1
InChIKeyLKEXJGKJKBOVAO-OIWPVKOJSA-N
XLogP5.04
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone (CID 46893080) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone is Cc1nc2c(s1)[C@@]1(CNC[C@H]1C(=O)N1CC[C@@H](c3ccccc3)C[C@H]1C1CCC(F)(F)CC1)CN[C@H](C)C2.
What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is LKEXJGKJKBOVAO-OIWPVKOJSA-N. The full InChI is InChI=1S/C30H40F2N4OS/c1-19-14-25-27(38-20(2)35-25)29(18-34-19)17-33-16-24(29)28(37)36-13-10-23(21-6-4-3-5-7-21)15-26(36)22-8-11-30(31,32)12-9-22/h3-7,19,22-24,26,33-34H,8-18H2,1-2H3/t19-,23-,24+,26+,29+/m1/s1.
What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 542.74 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46893080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).