[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H42F3N5O5 — CID 167480971

IUPAC[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NC1(C#N)CC2(C1)CC1(CC1)NC2=O)C3(C)C
InChIInChI=1S/C32H42F3N5O5/c1-25(2,3)19(37-24(44)45-18-8-6-7-17(18)32(33,34)35)22(42)40-16-30-14-31(30,26(30,4)5)20(40)21(41)38-29(15-36)12-27(13-29)11-28(9-10-28)39-23(27)43/h17-20H,6-14,16H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t17?,18?,19-,20-,27?,29?,30?,31?/m1/s1
InChIKeyWFBWUEBZFRDINL-VKFQWLPRSA-N
MW633.71 g/mol
LogP3.70
Rot. Bonds5

About [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167480971) has the molecular formula C32H42F3N5O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID167480971
Molecular FormulaC32H42F3N5O5
Molecular Weight633.71 g/mol
Exact Mass633.31
IUPAC Name[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NC1(C#N)CC2(C1)CC1(CC1)NC2=O)C3(C)C
InChIInChI=1S/C32H42F3N5O5/c1-25(2,3)19(37-24(44)45-18-8-6-7-17(18)32(33,34)35)22(42)40-16-30-14-31(30,26(30,4)5)20(40)21(41)38-29(15-36)12-27(13-29)11-28(9-10-28)39-23(27)43/h17-20H,6-14,16H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t17?,18?,19-,20-,27?,29?,30?,31?/m1/s1
InChIKeyWFBWUEBZFRDINL-VKFQWLPRSA-N
XLogP3.70
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167480971) is [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC1CCCC1C(F)(F)F)C(=O)N1CC23CC2([C@H]1C(=O)NC1(C#N)CC2(C1)CC1(CC1)NC2=O)C3(C)C.
What is the InChIKey of [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WFBWUEBZFRDINL-VKFQWLPRSA-N. The full InChI is InChI=1S/C32H42F3N5O5/c1-25(2,3)19(37-24(44)45-18-8-6-7-17(18)32(33,34)35)22(42)40-16-30-14-31(30,26(30,4)5)20(40)21(41)38-29(15-36)12-27(13-29)11-28(9-10-28)39-23(27)43/h17-20H,6-14,16H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)/t17?,18?,19-,20-,27?,29?,30?,31?/m1/s1.
What are the key properties of [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 633.71 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S)-2-[(7-cyano-9-oxo-10-azadispiro[2.1.35.23]decan-7-yl)carbamoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).